IUPAC critical evaluation of thermochemical properties of selected radicals. Part I

Journal of Physical and Chemical Reference Data

Volumn 34, Issue 2, 2005, Pages 573-588

  Ruscic, Branko ^a   Boggs, James E ^b   Burcat, Alexander ^c   Császár, Attila G ^d   Demaison, Jean ^e   Janoschek, Rudolf ^f   Martin, Jan M L ^g   Morton, Melita L ^a   Rossi, Michel J ^h   Stanton, John F ^b   Szalay, Péter G ^d   Westmoreland, Phillip R ⁱ   Zabel, Friedhelm ^j   Bérces, Tibor ^k  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b University of Texas at Austin   (United States)

^c TECHNION ISRAEL INSTITUTE OF TECHNOLOGY   (Israel)

^d EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^e UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^f UNIVERSITY OF GRAZ   (Austria)

^g WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^h EPFL   (Switzerland)

ⁱ University of Massachusetts   (United States)

^j UNIVERSITY OF STUTTGART   (Germany)

^k CHEMICAL RESEARCH CENTER   (Hungary)

more..

Author keywords

Critical evaluation; Enthalpy of formation; Free radicals; Thermochemical properties

Indexed keywords

ENTHALPY; FREE RADICALS; SPECIFIC HEAT; THERMOCHEMISTRY;

CRITICAL EVALUATION; DATA SHEETS; ENTHALPY OF FORMATION; INTEGRATED HEAT; THERMOCHEMICAL DATA; THERMOCHEMICAL PROPERTIES;

PETROLEUM RESERVOIR EVALUATION;

EID: 33644506510     PISSN: 00472689     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1724828     Document Type: Article

References (599)

1. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, Suppl. V. J. Phys. Chem. Ref. Data 26, 521 (1997);
2. Suppl. VI. J. Phys. Chem. Ref. Data 26, 1329 (1997);
3. Suppl. VII. J. Phys. Chem. Ref. Data 28, 191 (1999);
4. Suppl. VIII. J. Phys. Chem. Ref. Data 29, 167 (2000). For more recent updates see 〈http://www.iupac-kinetic.ch.cam.ac.uk/〉
5. D. L. Baulch, C. J. Cobos, R. A. Cox, P. Frank, G. Hayman, Th. Just, J. A. Kerr, T. Murrells, M. J. Pilling, J. Troe, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data 23, 847 (1994).
6. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1.
7. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
8. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989) 〈see also http:www.codata.org/ codata/databases/key1.html〉
9. J. B. Pedley, Thermochemical Data and Structures of Organic Compounds (Thermodynamics Research Center, College Station, TX, 1994), Vol. 1.
10. NIST-JANAF Thermochemical Tables, 4th ed., edited by M. W. Chase, Jr., J. Phys. Chem. Ref. Data, Monograph No. 9 (NIST, Gaithersburg, MD, 1998).
11. A. Burcat, Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion, TAE Report No. 867, Technion, Haifa, 2001 〈see also ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics〉
12. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2001) 〈see also http://webbook.nist.gov〉.
13. D. F. McMillen and D. M. Golden, Annu. Rev. Phys. Chem. 33, 493 (1982).
14. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
15. W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods, in Energetics of Organic Free Radicals, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman (Chapman and Hall, London, 1996).
16. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST 1999 〈http://srdata.nist.gov/cccbdb/〉.
17. A. J. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC Press, Boca Raton, FL, 2001-2002).
18. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL (February 1, 2003).
19. K. K. Irikura, Essential Statistical Thermodynamics, in Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics, edited by K. K. Irikura and D. J. Frurip (American Chemical Society, Washington, DC, 1998), pp. 402-418.
20. A. L. L. East and L. Radom, J. Chem. Phys. 106, 6655 (1997).
21. R. B. McClurg and R. C. Flagan, J. Chem. Phys. 106, 6675 (1997).
22. P. Y. Ayala and H. B. Schlegel, J. Chem. Phys. 108, 2314 (1998).
23. T. L. Cottrell, The Strength of the Chemical Bonds (Butterworths, London, 1954).
24. J. C. Traeger and B. M. Kompe, Thermochemical Data for Free Radicals from Studies of Ions, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman (SEARCH, London, 1996).
25. K. M. Ervin, Chem. Rev. 101, 391 (2001).
26. See, for example, B. Ruscic, Res. Adv. Phys. Chem. 1, 39 (2000).
27. J. E. Bartmess, J. Phys. Chem. 98, 6420 (1994);
28. 99, 6755E (1995).
29. D. M. Golden and S. W. Benson, Chem. Rev. 69, 125 (1969).
30. A. G. Császár, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III, Ab Initio Determination of Accurate Potential Energy Hypersurfaces for the Ground Electronic States of Molecules, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, New York, 2000).
31. J. Čížek, Adv. Chem. Phys. 14, 35 (1969).
32. Recent Advances in Coupled-Cluster Methods, edited by R. J. Bartlett (World Scientific, Singapore, 1997).
33. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
34. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
35. G. A. Petersson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, J. Chem. Phys. 89, 2193 (1988).
36. J. M. L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999);
37. S. Parthiban and J. M. L. Martin, J. Chem. Phys. ibid. 114, 6014 (2001);
38. J. M. L. Martin and S. Parthiban, W1 and W2 theory and their variants: thermochemistry in the kJ/mol accuracy range, in Quantum Mechanical Prediction of Thermochemical Data, edited by J. Cioslowski, Understanding Chemical Reactivity series, Vol. 22 (Kluwer Academic, Dordrecht, 2001), Chap. 2, pp. 31-65.
39. A. G. Császár, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 108, 9751 (1998).
40. T. Helgaker, W. Klopper, A. Halkier, K. L. Bak, P. Jørgensen, and J. Olsen, in Quantum-Mechanical Prediction of Thermochemical Data, edited by J. Cioslowski (Kluwer, Dordrecht, 2001).
41. M. Vidler and J. Tennyson, J. Chem. Phys. 113, 9766 (2000).
42. B. Ruscic, R. E. Pinzon, M. L. Morton, B. Wang, A. F. Wagner, G. von Laszevski, S. Bittner, K. A. Amin, S. G. Nijsure, and M. Minkoff, Active Thermochemical Tables, Version 1.00 Beta (Argonne National Laboratory, Argonne, IL, 2003);
43. for details see B. Rustic, R. E. Pinzon, M. L. Morton, G. von Laszavski, S. J. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, J. Phys. Chem. A108, 9979 (2004);
44. see also B. Rustic, J. V. Michael, P. C. Redfern, L. A. Curtiss, and K. Raghavachari, J. Phys. Chem. A 102, 10889 (1998),
45. and B. Rustic, M. Litorja, and R. L. Asher, J. Phys. Chem. A ibid. 103, 8625 (1999).
46. J. B. Pedley and J. Rylance, Sussex-N. P. L. Computer Analyzed Thermochemical Data: Organic and Organometallic Compounds (University of Sussex Press, Sussex, 1977).
47. C. W. Bauschlicher, Jr., J. Phys. Chem. 98, 2564 (1994).
48. R. L. Nuttall, A. H. Laufer, and M. V. Kilday, J. Chem. Thermodyn. 3, 167 (1971).
49. J. L. Duncan, A. M. Ferguson, J. Harpper, and K. H. Tonge, J. Mol. Spectrosc. 125, 196 (1987).
50. B. J. McBride and S. Gordon, Computer Program for Calculating and Fitting Thermodynamic Functions, NASA RP-1271, 1992.
51. CHEMKIN IS A PRODUCT OF "REACTION DESIGN."
52. I. Mills, T. Cvitas, K. Homann, N. Kallay, and K. Kuchitsu, Quantities, Units and Symbols in Physical Chemistry, 2nd ed. (Blackwell Science Ltd., Oxford, U. K., 1993).
53. G. Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules (Van Nostrand, New York, 1950).
54. G. Herzberg, Molecular Spectra and Molecular Structure. II. Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
55. G. Herzberg, Molecular Spectra and Molecular Structure. III. Electronic Spectra of Polyatomic Molecules (Van Nostrand, New York, 1966).
56. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
57. P. J. Mohr and B. N. Taylor, J. Phys. Chem. Ref. Data 28, 1713 (1999) 〈see also http://physics.nist.gov/cuu/Constants/〉.
58. F. D. Rossini, J. Res. Natl. Bur. Stand. 6, 1 (1931).
59. J. A. Manion, J. Phys. Chem. Ref. Data 31, 123 (2002).
60. R. G. Brewer and F. L. Kester, J. Chem. Phys. 40, 812 (1964).
61. M. J. Linevsky, J. Chem. Phys. 47, 348 (1967).
62. G. Herzberg and J. W. C. Johns, Astrophys. J. 158, 339 (1969).
63. N. H. Brooks and W. H. Smith, Astrophys. J. 194, 513 (1974).
64. J. Brzozowski, P. Bunker, N. Elander, and P. Erman, Astrophys. J. 207, 414 (1976).
65. R. A. Jesinger and R. R. Squires, Int. J. Mass Spectrom. 187, 745 (1999).
66. M. R. Zachariah, P. R. Westmoreland, D. R. Burgess, Jr., W. Tsang, and C. F. Melius, J. Phys. Chem. A 100, 8737 (1996);
67. see also D. R. F. Burgess, Jr., M. R. Zachariah, W. Tsang, and P. R. Westmoreland, Prog. Energy Combust. Sci. 21, 453 (1995).
68. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692 (1998).
69. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
70. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 106, 4119 (1997).
71. S. Parthiban and J. M. L. Martin J. Chem. Phys. 114, 6014 (2001).
72. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
73. A. G. Császár, P. G. Szalay, and M. L. Leininger, Mol. Phys. 100, 3879 (2002)
74. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
75. D. D. Wagman, W. E. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, "The NBS tables of chemical thermodynamic properties," J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
76. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
77. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
78. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST 1999 〈see http://srdata.nist.gov/cccbdb/〉
79. Standard Thermodynamic Properties of Chemical Substances, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC Press, Boca Raton, FL, 2001-2002).
80. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC Press, Boca Raton, FL, 2001-2002).
81. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
82. A. Burcat, TAE Report No. 867, Technion, Haifa, 2001 〈see also ftp:// ftp.technion.ac.il./pub/supported/aetdd/thermodynamics〉
83. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
84. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003) 〈http://webbook.nist.gov/〉
85. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989) 〈see also http:// www.codata.org/codata/databases/key1.html〉
86. T. Shidei, Jpn. J. Phys. 11, 23 (1936).
87. G. Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules (Van Nostrand, New York, 1950).
88. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
89. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
90. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
91. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
92. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khackhuruzov, and V. S Yungman, Termodinamicheski Svoistva Individual'nikh Veschestv, 3rd ed. (Nauka, Moskow, 1979).
93. W. A. Chupka and C. Lifshitz, J. Chem. Phys. 48, 1109 (1968).
94. W. A. Chupka, J. Chem. Phys. 48, 2337 (1968).
95. K. E. McCulloh and V. H. Dibeler, J. Chem. Phys. 64, 4445 (1976).
96. R. K. Lengel and R. N. Zare, J. Am. Chem. Soc. 100, 7495 (1978).
97. D. Feldmann, K. Meier, H. Zacharias, and K. H. Welge, Chem. Phys. Lett. 59, 171 (1978).
98. C. C. Hayden, D. M. Neumark, K. Shobatake, R. K. Sparks, and Y. T. Lee, J. Chem. Phys. 76, 3607 (1982).
99. I.-C. Chen, W. H. Green, Jr., and C. B. Moore, J. Chem. Phys. 89, 314 (1988).
100. M. Litorja and B. Ruscic, J. Chem. Phys. 108, 6748 (1998).
101. S. Willitsch, L. L. Imbach, and F. Merkt, J. Chem. Phys. 117, 1939 (2002).
102. C. F. Melius, Thermochemical Modeling: I. Application to Decomposition of Energetic Materials, in Chemistry and Physics of Energetic Materials, edited by S. N. Bulusu (Kluwer, Dordrecht, 1990); see also 〈http:// z.ca.sandia.gov/~melius/〉
103. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 106, 4119 (1997).
104. N. L. Doltsinis and P. J. Knowles, J. Chem. Soc. Faraday Trans. 93, 2025 (1997).
105. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692 (1998).
106. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
107. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
108. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
109. A. G. Császár, M. L. Leininger, and V. Szalay, J. Chem. Phys. 118, 10631 (2003).
110. D. D. Wagman, W. E. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
111. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
112. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
113. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
114. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST 1999, see 〈http://srdata.nist.gov/cccbdb/〉
115. B. Ruscic, M. Litorja, and R. L. Asher, J. Phys. Chem. A 103, 8625 (1999);
116. see also J. Phys. Chem. A ibid. 104, 8600E (2000).
117. Standard Thermodynamic Properties of Chemical Substances, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
118. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
119. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
120. A. Burcat, TAE Report No. 867, Technion, Haifa, 2001 (see also 〈ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics〉.
121. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
122. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003) 〈http://webbook.nist.gov/〉
123. G. Herzberg, Proc. R. Soc. London Ser. A 262, 291 (1961);
124. see also G. Herzberg and J. Shoosmith, Nature (London) 183, 1801 (1959).
125. G. Herzberg, Can. J. Phys. 39, 1511 (1961).
126. G. Herzberg and J. W. C. Johns, J. Chem. Phys. 54, 2276 (1971).
127. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989) 〈see also http:// www.codata.org/codata/databases/key1.html〉
128. R. L. Nuttall, A. H. Laufer, and M. V. Kilday, J. Chem. Thermodyn. 3, 167 (1971).
129. For the enthalpy increment for ketene RRHO approximation is used, together with vibrational frequencies from: (a) C. B. Moore and G. Pimentel, J. Chem. Phys. 38, 2816 (1963);
130. (b) J. L. Duncan, A. M. Ferguson, J. Harpper, and K. H. Tonge, J. Mol. Spectrosc. 122, 72 (1987);
131. (c) J. L. Duncan, A. M. Ferguson, J. Harpper, and K. H. Tonge, J. Mol. Spectrosc. ibid. 125, 196 (1987).
132. (a) P. R. Bunker, P. Jensen, W. P. Kraemer, and R. Beardsworth, J. Chem. Phys. 85, 3724 (1986);
133. (b) P. R. Bunker and T. J. Sears, J. Chem. Phys. ibid. 83, 4866 (1985);
134. (c) P. Jensen and P. R. Bunker, J. Chem. Phys. ibid. 89, 1327 (1988);
135. (d) A. R. W. McKellar, P. R. Bunker, T. J. Sears, K. M. Evenson, R. J. Saykally, and S. R. Langhoff, J. Chem. Phys. ibid. 79, 5251 (1983);
136. (e) D. G. Leopold, K. K. Murray, A. E. Stevens Miller, and W. C. Lineberger, J. Chem. Phys. ibid. 83, 4849 (1985).
137. M. E. Jacox, J. Phys. Chem. Ref. Data 32, 1 (2003).
138. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
139. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
140. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
141. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
142. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khackhuruzov, and V. S Yungman, Termodinamicheski Svoistva Individual'nikh Veschestv, 3rd ed. (Nauka, Moskow, 1979).
143. P. R. Bunker, Kém. Közl. 62, 85 (1984).
144. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).
145. R. K. Lengel and R. N. Zare, J. Am. Chem. Soc. 100, 7495 (1978).
146. D. Feldmann, K. Meier, H. Zacharias, and K. H. Welge, Chem. Phys. Lett. 59, 171 (1978).
147. C. C. Hayden, D. M. Neumark, K. Shobatake, R. K. Sparks, and Y. T. Lee, J. Chem. Phys. 76, 3607 (1982).
148. I.-C. Chen, W. H. Green, Jr., and C. B. Moore, J. Chem. Phys. 89, 314 (1988).
149. M. Litorja and B. Ruscic, J. Chem. Phys. 108, 6748 (1998).
150. M. R. Zachariah, P. R. Westmoreland, D. R. Burgess, Jr., W. Tsang, and C. F. Melius, J. Phys. Chem. A 100, 8737 (1996);
151. see also D. R. F. Burgess, Jr., M. R. Zachariah, W. Tsang, and P. R. Westmoreland, Prog. Energy Combust. Sci. 21, 453 (1995).
152. N. L. Doltsinis and P. J. Knowles, J. Chem. Soc. Faraday Trans. 93, 2025 (1997).
153. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692(1998).
154. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
155. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
156. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
157. A. G. Császár, M. L. Leininger, and V. Szalay, J. Chem. Phys. (in press 2003).
158. B. Ruscic, M. Litorja, and R. L. Asher, J. Phys. Chem. A 103, 8625 (1999);
159. see also J. Phys. Chem. A ibid. 104, 8600E (2000).
160. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide Ed., 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
161. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
162. A. Burcat, TAB Report No. 867, Technion, Haifa, 2001, see also (ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics)
163. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
164. (a) P. R. Bunker, P. Jensen, W. P. Kraemer, and R. Beardsworth, J. Chem. Phys. 85, 3724 (1986)
165. (b) P. R. Bunker and T. J. Sears, J. Chem. Phys. ibid. 83, 4866 (1985)
166. (c) P. Jensen and P. R. Bunker, J. Chem. Phys. ibid. 89, 1327 (1988)
167. (d) A. R. W. McKellar, P. R. Bunker, T. J. Sears, K. M. Evenson, R. J. Saykally, and S. R. Langhoff, J. Chem. Phys. ibid. 79, 5251 (1983)
168. (e) D. G. Leopold, K. K. Murray, A. E. Stevens Miller, and W. C. Lineberger, J. Chem. Phys. ibid. 83, 4849 (1985).
169. M. E. Jacox, J. Phys. Chem. Ref. Data 32, 1 (2003).
170. R. L. Nuttall, A. H. Laufer, and M. V. Kilday, J. Chem. Thermodyn. 3, 167 (1971).
171. For the enthalpy increment for ketene the RRHO approximation is used, together with vibrational frequencies from: (a) C. B. Moore and G. Pimentel, J. Chem. Phys. 38, 2816 (1963)
172. (b) J. L. Duncan, A. M. Ferguson, J. Harpper, and K. H. Tonge, J. Mol. Spectrosc. 122, 72 (1987)
173. (c) J. L. Duncan, A. M. Ferguson, J. Harpper, and K. H. Tonge, J. Mol. Spectrosc. 125, 196 (1987).
174. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics; (Hemisphere, New York, 1989) 〈see also http:// www.codata.org/codata/databases/key1.html〉
175. G. Herzberg, Proc. R. Soc. London Ser. A 262, 291 (1961);
176. see also G. Herzberg and J. Shoosmith, Nature (London) 183, 1801 (1959).
177. G. Herzberg, Can. J. Phys. 39, 1511 (1961).
178. G. Herzberg and J. W. C. Johns, J. Chem. Phys. 54, 2276 (1971).
179. S. Willitsch, L. L. Imbach, and F. Merkt, J. Chem. Phys. 117, 1939 (2002).
180. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
181. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
182. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
183. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
184. C. Melius, Database of 3500 species calculated by the BAC/MP4 method at Sandia National Laboratories, 1993 〈http://z.ca.sandia.gov/~melius/〉
185. H. Petek, D. J. Nesbitt, P. R. Ogilby, C. B. Moore, and D. A. Ramsay, J. Chem. Phys. 91, 6566 (1989).
186. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
187. W. A. Chupka, J. Chetn. Phys. 48, 2337 (1968).
188. K. E. McCulloh and V. H. Dibeler, J. Chern. Phys. 64, 4445 (1976).
189. J. C. Traeger and R. G. McLoughlin, J. Am. Chem. Soc. 103, 3647 (1981).
190. J. J. Russel, J. A. Seetula, S. M. Senkan, and D. Gutman, Int. J. Chem. Kinet. 20, 759 (1988).
191. J. J. Russel, J. A. Seetula, and D. Gutman, J. Am. Chem. Soc. 110, 3092 (1988).
192. J. A. Seetula, J. J. Russel, and D. Gutman, J. Am. Chem. Soc. 112, 1347 (1990).
193. J. N. Nicovich, C. A. van Dijk, K. D. Kreutter, and P. H. Wine, J. Phys. Chem. 95, 9890 (1991).
194. M. Litorja and B. Ruscic, J. Chem. Phys. 107, 9852 (1997).
195. K. M. Weitzel, M. Malow, G. K. Jarvis, T. Baer, Y. Song, and C. Y. Ng, J. Chem. Phys. 111, 8267 (1999).
196. M. R. Zachariah, P. R. Westmoreland, D. R. Burgess, Jr., W. Tsang, and C. F. Melius, J. Phys. Chem. A 100, 8737 (1996);
197. see also D. R. F. Burgess, Jr., M. R. Zachariah, W. Tsang, and P. R. Westmoreland, Prog. Energy Combust. Sci. 21, 453 (1995).
198. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 106, 4119 (1997).
199. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692 (1998).
200. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
201. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
202. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
203. D. D. Wagman, W. E. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
204. D. F. McMillen and D. M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).
205. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
206. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
207. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
208. W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
209. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST 1999, see 〈http://srdata.nist.gov/cccbdb/〉
210. B. Ruscic, M. Litorja, and R. L. Asher, J. Phys. Chem. A 103, 8625 (1999);
211. see also B. Ruscic, M. Litorja, and R. L. Asher, J. Phys. Chem. A ibid. 104, 8600E (2000).
212. Standard Thermodynamic Properties of Chemical Substances, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
213. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
214. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
215. A. Burcat, TAB Report No. 867, Technion, Haifa, 2001; see also (ftp:// ftp.technion.ac.il./pub/supported/aetdd/thermodynamics)
216. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
217. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003) (http://webbook.nist.gov/)
218. G. Herzberg, Proc. R. Soc. London Ser. A 262, 291 (1961).
219. J. Blush, P. Chen, R. T. Wiedman, and M. G. White, J. Chem. Phys. 98, 3557 (1993).
220. J. B. Pedley and J. Rylance, Sussex-N.P.L. Computer Analyzed Thermochemical Data: Organic and Organometallic Compounds (University of Sussex, Press, Sussex, 1977).
221. C. A. Goy and H. O. Pritchard, J. Phys. Chem. 69, 3040 (1965).
222. J. W. Comber and E. Whittle, Trans. Faraday Soc. 62, 1553 (1966).
223. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
224. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
225. A. O. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
226. O. Dobis and S. W. Benson, Int.. J. Chem. Kinetics 19, 691 (1987).
227. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
228. G. B. Kistiakowsky and E. R. van Artsdalen, J. Chem. Phys. 12, 469 (1944).
229. M. Szwarc, Proc. R. Soc. London Ser. A 198, 267 (1949).
230. G. C. Fettis, J. H. Knox, and A. F. Trotman-Dickenson, J. Chem. Soc. 1960, 4177.
231. O. C. Fettis and A. F. Trotman-Dickenson, J. Chem. Soc. 1961, 3037.
232. M. C. Flawers and S. W. Benson, J. Chem. Phys. 38, 882 (1963).
233. D. M. Golden, R. Walsh, and S. W. Benson, J. Am. Chem. Soc. 87, 4053 (1965).
234. N. A. Gac, D. M. Golden, and S. W. Benson, J. Am. Chem. Soc. 91, 3091 (1969).
235. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khackhuruzov, and V. S Yungman, Termodinamicheski Svoistva Individual'nikh Veschestv, 3rd ed. (Nauka, Moskow, 1979).
236. K. M. Pamidimukkala, D. Rogers, and G. B. Skinner, J. Phys. Chem. Ref. Data 11, 83 (1982).
237. M. H. Baghal-Vayjooee, A. J. Colussi, and S. W. Benson, Int. J. Chem. Kinetics 11, 147 (1979).
238. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989); see also (http:// www.codata.org/codata/databases/keyl.html)
239. M. E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem. Ref. Data Monogr. 3 (1994).
240. J. A. Walker and W. Tsang, J. Phys. Chem. 94, 3324 (1990).
241. H. Hippler and J. Troe, J. Phys. Chem. 94, 3803 (1990).
242. L. Elmaimouni, R. Minetti, J. P. Sawerysyn, and P. Devolder, Int. J. Chem. Kinet. 25, 399 (1993).
243. G. B. Ellison, G. E. Davico, V. M. Bierbaum, and C. H. DePuy, Int. J. Mass Spectrom. 156, 109 (1996).
244. S. Song, D. M. Golden, R. K. Hanson, and C. T. Bowman, J. Phys. Chem. A 106, 6094 (2002).
245. D. A. Hrovat and W. T. Borden, J. Phys. Chem, 98, 10460 (1994).
246. B. J. Smith and N. E. Hall, Chem. Phys. Lett. 279, 165 (1997).
247. J. Henry, C. J. Parkinson, P. M. Mayer, and L. Radom, J. Phys. Chem. A 105, 6750 (2001).
248. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
249. J. M. L. Martin (private communication, 2003).
250. D. F. McMillen and D. M. Golden, Annu. Rev. Phys. Chem. 33, 493 (1982).
251. K. Hayashibara, G. H. Kruppa, and J. L. Beauchamp, J. Am. Chem. Soc.108, 5441 (1986).
252. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
253. W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods, in Energetics of Organic Free. Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
254. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide Ed., 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
255. A. Burcat, TAE Report No. 867, Technion, Haifa, 2001, see also (ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics)
256. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral. Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithers- burg, MD, 2003), (http://webbook.nist.gov/)
257. W. Tsang, Comparative Rate Single Pulse Shock Tube and the Thermal Stability of Polyatomic Molecules. In Shock Waves in Chemistry, edited by A. Lifshitz (Dekker, New York, 1981), p. 59.
258. H. Hippler, C. Reihs, and J. Troe, Z. Phys. Chem. (Munich) 167, 1 (1990).
259. W. Müller-Markgraf and J. Troe, J. Phys. Chem. 92, 4899 (1988).
260. J. M. Van Doren, S. E. Barlow, C. H. Depuy, and V. M. Bierbaum, Int. J. Mass Spectrom. 81, 85 (1987).
261. R. Gunion, M. Gilles, M. Polack, and W. C. Lineberger, Int. J. Mass Spectrom. 117, 621 (1992).
262. D. M. Golden, R. K. Solly, N. A. Gac, and S. W. Benson, J. Am. Chem. Soc. 94, 363 (1972).
263. A. S. Carson, P. G. Laye, and M. Yurekli, J. Chem. Thermodyn. 9, 827 (1977).
264. W. R. Anderson, J. Phys. Chem. 93, 530 (1989).
265. W. R. Roth, F. Bauer, A. Beitat, T. Ebbrecht, and M. Wüstefeld, Chem. Ber. 124, 1453 (1991).
266. J. D. Cox and G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic, New York, 1970).
267. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989); see also 〈http:// www.codata.org/codata/databases/keyl.html〉
268. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
269. J. M. L. Martin, A. Sundermann, P. L. Fast, and D. G. Truhlar, J. Chem. Phys. 113, 1348 (2000).
270. J. M. L. Martin and G. de Olivera, J. Chem. Phys 111, 1843 (1999).
271. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
272. R. B. Sharma, D. K. Sen Sharma, K. Hiroaka, and P. Kebarle, J. Am. Chem. Soc. 107, 3747 (1985).
273. B. de B. Darwent, Natl. Stand. Ref. Data Ser. (U.S. Natl. Bur. Stand) 31, 25 (1970).
274. F. A. Houle and J. L. Beauchamp, J. Am. Chem. Soc. 100, 3290 (1978).
275. B. Ruscic (unpublished results, 2003).
276. M. B. Jacox, J. Phys. Chem. Ref. Data 27, 115 (1998).
277. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).
278. F. F. Fenter, B. Nozière, F. Caralp, and R. Lesclaux, Int. J. Chem. Kinet. 26, 171 (1994).
279. J. M. Dyke, A. E. Ellis, N. Jonathan, N. Keddar, and A. Morris, Chem. Phys. Lett. 111, 207 (1984);
280. see also: J. M. Dyke, J. Chem. Soc. Faraday Trans. II 83, 69 (1987).
281. J. L. Holmes and F. P. Lossing, Int. J. Mass Spectrom. 58, 113 (1984).
282. B. Ruscic and J. Berkowitz, J. Chem. Phys. 95, 4033 (1991).
283. J. A. Seetula and D. Gutman, J. Phys. Chem. 96, 5401 (1992).
284. S. Dóbé, M. Otting, F. Temps, H. Gg. Wagner, and H. Ziemer, Ber. Bunsenges. Phys. Chem. 97, 877 (1993).
285. J. C. Traeger and J. L. Holmes, J. Phys. Chem. 97, 3453 (1993).
286. B. Ruscic and J. Berkowitz, J. Phys. Chem. 97, 11451 (1993).
287. S. Dóbé, T. Bérces, T. Turányi, F. Márta, J. Grussdorf, F. Temps, and H. Gg. Wagner, J. Phys. Chem. 100, 19864 (1996).
288. M. Litorja and B. Ruscic, J. Electron Spectrosc. 97, 131 (1998).
289. M. Sana and G. Leroy, J. Mol. Struct. (Theochem) 226, 307 (1991).
290. L. Pardo, J. R. Banfelder, and R. Osman, J. Am. Chem. Soc. 114, 2382 (1992).
291. C. W. Bauschlicher, Jr., S. R. Langhoff, and S. P. Walch, J. Chem. Phys. 96, 450 (1992).
292. J. Espinoza-Garcia and F. J. Olivares del Valle, J. Phys. Chem. 97, 3377 (1993).
293. C. W. Bauschlicher, Jr. and H. Partridge, J. Phys. Chem. 98, 1826 (1994).
294. M. R. Zachariah, P. R. Westmoreland, D. R. Burgess, Jr., W. Tsang, and C. F. Melius, J. Phys. Chem. A 100, 8737 (1996);
295. see also D. R. F. Burgess, Jr., M. R. Zachariah, W. Tsang, and P. R. Westmoreland, Prog. Energy Combust. Sci. 21, 453 (1995).
296. R. D. Johnson III and J. W. Hudgens, J. Phys. Chem. 100, 19874 (1996).
297. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. S. Stefanov, J. Chem. Phys. 108, 692 (1998).
298. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
299. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
300. D. J. Henry, C. J. Parkinson, P. M. Mayer, and L. Radom, J. Phys. Chem. A 105, 6750 (2001).
301. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
302. A. V. Marenich and J. E. Boggs (private communication);
303. see also A. V. Marenich and J. E. Boggs, J. Chem. Phys. 119, 3098 (2003), and Ref. 64.
304. D. F. McMillen and D. M. Golden, Annu. Rev. Phys. Chem. 33, 493 (1982).
305. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
306. S.-C. Kuo, Z. Zhang, R. B. Klemm, J. F. Liebman, L. J. Stief, and F. L. Nesbitt, J. Phys. Chem. 98, 4026 (1994).
307. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
308. W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
309. J. C. Traeger and B. M. Kompe, Themochemical Data for Free Radicals from Studies of Ions, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
310. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST (1999); see (http://srdata.nist.gov/cccbdb/)
311. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
312. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC Press, Boca Raton, FL, 2001-2002).
313. A. Burcat, TAE Report No.867, Technion, Haifa, 2001; see also (ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics)
314. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
315. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermachemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003) 〈http://webbook.nist.gov/〉
316. K. Tanaka, G. I. MacKay, and D. K. Bohne, Can. J. Chem. 56, 193 (1978).
317. K. M. A. Refaey and W. A. Chupka, J. Chem. Phys. 48, 5205 (1968).
318. J. D. Cox, D. D. Wagman, andV. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1998); see also 〈http://www.codata. org/codata/databases/key1.html〉
319. F. P. Lossing, J. Am. Chem. Soc. 99, 7526 (1977).
320. F. P. Lossing, Y.-T. Lam, and A. Maccoll, Can. J. Chem. 59, 2228 (1981).
321. J. B. Pedley and J. Rylance, Sussex-NPL Computer Analyzed Thermo-chemical Data: Organic and Organometallic Compounds (University of Sussex, Sussex, 1977).
322. E. Buckley and E. Whittle, Trans. Faraday Soc. 58, 536 (1962).
323. W. Tsang, J. Phys. Chem. Ref. Data 16, 471 (1987).
324. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Themochemical Tables, 3rd ed. J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
325. F. R. Cruickshank and S. W. Benson, J. Phys. Chem. 73, 733 (1969).
326. M. E. Jacox, Chem. Phys. 59, 213 (1981).
327. J. C. Traeger and R. G. Me Loughlin, J. Am. Chem. Soc. 103, 3647 (1981).
328. J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed. (Chapman and Hall, New York, 1986).
329. B. Ruscic and J. Berkowitz, Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 36, 1571 (1991).
330. TRC Thermodynamic Tables Nonhydrocarbons (Texas A and M University System, 1986).
331. M. S. Gordon and D. G. Truhlar, J. Am. Chem Soc. 108, 5412 (1968).
332. E. Feenberg, Ann. Phys. (N.Y.) 3, 292 (1958);
333. S. Wilson, Int. J. Quantum Chem. 18, 905 (1980).
334. W. B. DeMore, S. P. Sander, D. M. Golden, R. F. Hampson, M. J. Kurylo, C. J. Howard, A. R. Ravishankara, C. E. Kolb, and M. J. Molina, Evaluation No. 12, JPL Publication 97-4, NASA and JPL, January 15, 1997.
335. M. Sana, G. Leroy, D. Peeters, and E. Younang, J. Mol. Struct. (Theochem) 151, 325 (1987).
336. M. Sana, G. Leroy, D. Peeters, and C. Wilante, J. Mol. Struct. (Theochem) 164, 249 (1988).
337. T. Shimanouchi, Tables of Molecular Vibrational Frequencies (National Bureau of Standards, Washington, DC, 1972).
338. L. H. Jones and R. S. McDowell, J. Mol. Spectrosc. 3, 632 (1959).
339. M. E. Jacox, J. Phys. Chem. Ref. Data 13, 945 (1984).
340. C. W. Bauschlicher and H. Partridge, Chem. Phys. Lett. 215, 451 (1993).
341. D. D. Wagman, W. H. Evans, V. B. Parker, S. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, J. Phys. Chem. Ref. Data 11, Suppl. 1 (1982).
342. O. Dobis and S. W. Benson, Int. J. Chem. Kinet. 19, 691 (1987).
343. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A.Pople, J. Chem. Phys. 110, 4703 (1999).
344. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997);
345. see also L. A. Curtiss, L. D. Kock, and J. A. Pople, J. Chem. Phys. ibid. 95, 4040 (1991).
346. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
347. A. V. Marenich and J. E. Boggs, J. Chem. Phys. 119, 10105 (2003).
348. B. J. Smith and L. Radom, J. Am. Chem. Soc. 115, 4885 (1993).
349. M. L. Ma, B. J. Smith, J. A. Pople, and L. Radom, J. Am. Chem. Soc. 113, 7903 (1991).
350. W. Tao, R. B. Klemm, F. L. Nesbitt, and L. J. Stief, J. Phys. Chem. 96, 104 (1992).
351. W. Tsang, Int. J. Chem. Kinet. 8, 173 (1976).
352. P. J. Bruna and F. Grein, J. Phys. Chem. A 102, 3141 (1998).
353. M. E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem. Ref. Data Monogr. 3 (1994).
354. M. E. Jacox, J. Phys. Chem. Ref. Data 32, 1 (2003).
355. B. J. McBride, M. Zehe, and S. Gordon, NASA Lewis/Glenn Thermodynamic Database, in conjunction with the on-line interactive program Properties From. Coefficients (NASA Lewis Research Center, Clevelend, OH, 2002) (see also http://cea.grc.nasa.gov/index.html)
356. K. W. Watkins and W. W. Word, Int. J. Chem. Kinet. 6, 855 (1974).
357. J. L. Holmes and F. P. Lossing, Int. J. Mass. Spectrom. 58, 113 (1984).
358. W. Tsang, Int. J. Chem. Kinet. 16, 1543 (1984).
359. M. R. Nimlos, J. A. Soderquist, and G. B. Ellison, J. Am. Chem. Soc. 111, 7675 (1989).
360. J. T. Niiranen, D. Gutman, and L. N. Krasnoperov, J. Phys. Chem. 96, 5881 (1992).
361. S. H. Mousavipour and P. D. Pacey, J. Phys. Chem. 100, 3573 (1996).
362. J. S. Francisco and N. J. Abersold, Chem. Phys. Lett. 187, 354 (1991).
363. C. W. Bauschlicher, Jr., J. Phys. Chem. 98, 2564 (1994).
364. M. R. Zachariah, P. R. Westmoreland, D. R. Burgess, Jr., W. Tsang, and C. F. Melius, J. Phys. Chem. 100, 8737 (1996);
365. see also D. R. F. Burgess, Jr., M. R. Zachariah, W. Tsang, and P. R. Westmoreland, Prog. Energy Combust. Sci. 21, 453 (1995).
366. L. A. Curtiss, K. Raghavachari, P. C. Redtern, and B. S. Stefanov, J. Chem. Phys. 108, 692 (1998).
367. L. A. Curtiss, K. Raghavachari, P. C. Redtern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
368. B. Viskolcz and T. Bérces, Phys. Chem. Chem. Phys. 2, 5430 (2000).
369. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
370. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
371. D. D. Wagman, W. E. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
372. D. F. McMillen and D. M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).
373. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
374. W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
375. J. C. Traeger and B. M. Kompe, Thermochemical Data for Free Radicals from Studies of Ions, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
376. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST (1999); see 〈http://srdata.nist.gov/cccbdb/〉
377. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
378. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, 81st ed. (CRC, Boca Raton, FL, 2000-2001).
379. A. Burcat, TAE Report No.867, Technion, Haifa, see also (ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics)
380. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
381. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Themochemical Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. O. Mallard (NIST, Gaithersburg, MD, 2003), (http://webbook.nist.gov/)
382. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989), see also (http://www.codata.org/ codata/databases/key1.html)
383. J. C. Traeger and R. G. McLoughlin, J. Am. Chem. Soc. 103, 3647 (1981).
384. R. Yamdagni and P. Kebarle, J. Am. Chem. Soc. 98, 1320 (1976).
385. F. P. Lossing, J. Am. Chem. Soc. 99, 7526 (1977).
386. F. P. Lossing and A. Maccoll, Can. J. Chem. 54, 990 (1976).
387. J. C. Trager, R. G. McLoughlin, and A. J. C. Nicholson, J. Am. Chem. Soc. 104, 5312 (1982).
388. J. B. Pedley and J. Rylance, Sussex - N.P.L. Computer Analyzed Themo-chemical Data: Organic and Organometallic Compounds (University of Sussex Press, Sussex, 1977).
389. W. Tsang, in Shock Waves in Chemistry, edited by A. Lifshitz (Dekker, New York, 1981), p.59.
390. D. R. Stull, E. G. Westrum, and G. C. Sinke, The Chemical Thermodynamics of Organic Compounds (Wiley, New York, 1969).
391. C. H. DePuy, V. M. Bierbaum, R. Damrauer, and J. A. Soderquist, J. Am. Chem. Soc. 107, 3385 (1985).
392. J. M. Nicovich, C. J. Shackelford, and P. H. Wine, J. Photochem. Photobiol. A 51, 141 (1990).
393. K. S. Pitzer and W. D. Gwinn, J. Chem. Phys. 10, 428 (1942).
394. A. Burcat, in Combustion Chemistry, edited by W. C. Gardiner (Springer, New York, 1984), Chap. 8.
395. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, and J. Troe, J. Phys. Chem. Ref. Data 18, 881 (1989).
396. J. Chao, K. R. Hall, K. N. Marsh, and R. C. Wilhoit, J. Phys. Chem. Ref. Data 15, 1369 (1986).
397. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
398. J. Troe, J. Phys. Chem. 83, 114 (1979).
399. L. V. Gurvich, V. S. Iorish, V. S. Yungman, and O. V. Dorofeeva, Thermodynamic Properties as a Function of Temperature in Handbook of Chemistry and Physics, 75th ed., edited by D. R. Lide (1995), pp. 5-55;
400. this table lists as references JANAF Tables 3rd ed. and L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989-1991), Vols. 1 and 2.
401. J. Ernst and K. Spindler, Ber. Bunsenges. Phys. Chem. 79, 1163 (1975);
402. J. Ernst and K. Spindler, Ber. Bunsenges. Phys. Chem. ibid. 80, 645 (1976).
403. P. Warneck, Z. Naturtbrsch. 26a, 2047 (1971);
404. P. Warneck, Z. Naturtbrsch. 29, 350 (1974).
405. J. S. Francisco and Y. Zhao, J. Chem. Phys. 93, 9203 (1990).
406. J. N. Nicovich, K. D. Kreutter, and P. H. Wine, J. Chem. Phys. 92, 3539 (1990).
407. A. S. Rodgers, J. Chao, R. C. Wilhoit, and B. S. Zwolinski, J. Phys. Chem. Ref. Data 3, 117 (1974).
408. W. A. Chupka, J. Chem. Phys. 48, 2337 (1968).
409. O. Dobis and S. W. Benson, Int. J. Chem. Kinet. 19, 691 (1987).
410. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
411. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
412. H.-Q. Zhao, Y.-S. Cheung, C.-L. Liao, C.-X. Liao, and C. Y Ng, J. Chem. Phys. 107, 7230 (1997).
413. J. D. Cox and G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic, London, 1970).
414. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
415. J. C. Traeger, R. G. McLoughlin, and A. J. C. Nicholson, J. Am. Chem. Soc. 104, 5318 (1982).
416. M. A. Dolliver, T. J. Gresham, G. B. Kistiakowsky, E. A. Smith, and W. E. Vaughan, J. Am. Chem. Soc. 60, 440 (1938).
417. R. F. Barrow, Ark. Fys. 11, 281 (1956).
418. C. Carlone and F. W. Dalby, Can. J. Phys. 47, 1945 (1969).
419. K. E. McCulloh, Int. J. Mass Spectrom. 21, 333 (1976).
420. B. Ruscic, D. Feller, D. A. Dixon, K. A. Peterson, L. B. Harding, R. L. Asher, and A. F. Wagner, J. Phys. Chem. A 105, 1 (2001).
421. S. A. Harich, D. W. H. Hwang, X. Yang, J. J. Lin, X. Yang, and R. N. Dixon, J. Chem. Phys. 113, 10073 (2000).
422. B. Ruscic, A. F. Wagner, L. B. Harding, R. L. Asher, D. Feller, D. A. Dixon, K. A. Peterson, Y. Song, X. Qian, C.-Y. Ng, J. Liu, W. Chen, and D. W. Schwenke, J. Phys. Chem. A 106, 2727 (2002).
423. J. T. Herbon, R. K. Hanson, D. M. Golden, and C. T. Bowman, 29th International Symposium on Combustion, Hokkaido, Japan, July 21-26, 2002.
424. C. F. Melius, Themochemical Modeling: I. Application to Decomposition of Energetic Materials, in Chemistry and Physics of Energetic Materials, edited by S. N. Bulusu (Kluwer, Dordrecht, 1990); see also 〈http://z.ca.sandia.gov/ ~melius/〉
425. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692 (1998).
426. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
427. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
428. R. Janoschek and M.J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
429. D. D. Wagman, W. E. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
430. D. F. McMillen and D. M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).
431. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
432. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1.
433. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
434. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST 1999; see 〈http://srdata.nist.gov/cccbdb/〉
435. Standard Thermodynamic Properties of Chemical Substances, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, EL, 2001-2002).
436. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, EL, 2001-2002).
437. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
438. A. Burcat, TAE Report No. 867, Technion, Haifa, 2001; see also 〈ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics〉
439. J. A. Joens, J. Phys. Chem. A 105, 11041 (2001).
440. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
441. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thennochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003); 〈http://webbook.nist.gov/〉
442. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989); see also 〈http://www.codata. org/codata/databases/key1.html〉
443. G. H. Dieke and H. M. Crosswhite, The Ultraviolet Bands of OH Fundamental Data, Bumblebee Series Report No. 87 (Johns Hopkins University Press, Baltimore, MD, 1948);
444. see also G. H. Dieke and H. M. Crosswhite, J. Quant. Spectrosc. Radiant. Transfer 2, 97 (1962).
445. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
446. C. E. Moore, Atomic Energy Levels; NBS Circ 467 (U.S. National Bureau of Standards, Washington, D.C., 1949), Vol. 1.
447. D. R. Stull and H. Prophet, JANAF Thermochemical Tables, 2nd ed. NSRDS-NBS 37 (US Gov. Printing Office, Washington, DC, 1971).
448. R. T. Wiedmann, R. G. Tonkyn, and M. G. White, J. Chem. Phys. 97, 768 (1992).
449. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
450. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
451. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
452. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
453. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khackhuruzov, and V. S Yungman, Termodinamicheski Svoistva Individual 'nikh Veschestv, 3rd ed. (Nauka, Moskow, 1979).
454. X. Luo, P. R. Fleming, and T. R. Rizzo, J. Chem. Phys. 96, 5659 (1992).
455. J. L. Holmes and F. P. Lossing, Int. J. Mass. Spectrom. 58, 113 (1984).
456. M. Meot-Ner (Mautner) and L. W. Sieck, J. Phys. Chem. 90, 6687 (1986).
457. D. L. Osborn, D. J. Leahy, E. M. Ross, and D. M. Neumark, Chem. Phys. Lett. 235, 484 (1995).
458. S. Dertinger, A. Geers, J. Kappert, J. Wiebrecht., and F. Temps, Faraday Discuss. 102, 31 (1995).
459. V. F. DeTuri and K. M. Ervin, J. Phys. Chem. A 103, 6911 (1999).
460. C. W. Bauschlicher, Jr., S. R. Langhoff, and S. P. Walch, J. Chem. Phys. 96, 450 (1992).
461. M. R. Zachariah, P. R. Westmoreland, D. R. Burgess, Jr., W. Tsang, and C. F. Melius, J. Phys. Chem. 100, 8737 (1996);
462. see also D. R. F. Burgess, Jr., M. R. Zachariah, W. Tsang, and P. R. Westmoreland, Prog. Energy Combust. Sci. 21, 453 (1995).
463. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stetanov, J. Chem. Phys. 108, 692 (1998).
464. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
465. S. Parthiban and J. M. L. Martin (unpublished results, 2002).
466. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
467. N. D. K. Petraco, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 116, 10229 (2002).
468. D. F. McMillen and D. M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).
469. L. Batt, Int. Rev. Phys. Chem. 6, 53 (1987).
470. B. Ruscic and J. Berkowitz, J. Chem. Phys. 95, 4033 (1991).
471. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thennodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
472. S.-C. Kuo, Z. Zhang, R. B. Klemm, J. F. Liebman, L. J. Stief, and F. L. Nesbitt, J. Phys. Chem. 98, 4026 (1994).
473. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
474. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB) (NIST, 1999); see 〈http://srdata.nist.gov/cccbdb/〉
475. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
476. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
477. A. Burcat, TAB Report No. 867, Technion, Haifa, 2001; see also (ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics)
478. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
479. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003); 〈http://webbook.nist.gov/〉
480. F. P. Lossing, J. Am. Chem. Soc. 99, 7526 (1977).
481. B. Ruscic, A. F. Wagner, L. B. Harding, R. L. Asher, D. Feller, D. A. Dixon, K. A. Peterson, Y. Song, X. Qian, C.-Y. Ng, J. Liu, W. Chen, and D. W. Schwenke, J. Phys. Chem. A 106, 2727 (2002).
482. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1.
483. B. Ruscic (unpublished results, 2003).
484. T. M. Ramond, G. E. Davico, R. L. Schwartz, and W. C. Lineberger, J. Chem. Phys. 112, 1158 (2000).
485. G. W. Erickson, J. Phys. Chem. Ref. Data 6, 831 (1977).
486. D. L. Osborn, D. J. Leahy, E. H. Kim, E. de Beer, and D. M. Neumark, Chem. Phys. 292, 651 (1998).
487. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
488. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
489. K. M. Ervin and V. F. DeTuri, J. Phys. Chem. A 106, 9947 (2002).
490. F. Caralp, M.-T. Rayez, W. Forst, N. Gomez, B. Delcroix, C. Fittschen, and P. Devolder, J. Chem. Soc. Faraday Trans. 94, 3321 (1998).
491. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
492. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997);
493. see also L. A Curtiss, L. D. Kock, and J. A. Pople, J. Chem. Phys., ibid. 95, 4040 (1991).
494. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
495. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
496. L. Batt, K. Christie, R. T. Milne, and A. J. Summers, Int. J. Chem. Kinet. 6, 877 (1974).
497. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989); see also 〈htrp://www.codata. org/codata/databases/key1.html〉
498. L. Batt, K. Christie, R. T. Milne, and A. J. Summers, Int. J. Chem. Kinet. 6, 877 (1974);
499. L. Batt and R. T. Milne, Int. J. Chem. Kinet., ibid. 6, 945 (1974).
500. L. Batt and R. D. McCulloch, Int. J. Chem. Kinet. 8, 491 (1976).
501. F. O. Rice and W. R. Johnston, J. Am. Chem. Soc. 56, 214 (1934).
502. S. W. Benson, J. Chem. Phys. 40, 1007 (1964).
503. S. W. Benson and K. H. Anderson, J. Chem. Phys. 39, 1671 (1963).
504. J. Takezaki and C. Takeuchi, J. Chem. Phys. 22, 1527 (1954).
505. P. L. Hanst and J. G. Colvert, J. Phys. Chem. 63, 104 (1959).
506. P. Gray, Trans. Faraday Soc. 52, 344 (1956).
507. E. W. R. Steacie and D. S. Calder, J. Chem. Phys. 4, 96 (1934).
508. A. Appin, Ju. Chariton, and O. Todes, Acta Physicochim. USSR 5, 655 (1936)
509. R. H. Martin, F. W. Lampe, and R. W. Taft, J. Am. Chem. Soc. 88, 1353 (1966).
510. M. A. Honey and J. L. Franklin, Trans. Faraday Soc. 65, 1794 (1969).
511. S. Tsuda and W. H. Hamil, Adv. Mass Spectrom. 3, 249 (1966).
512. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khackhuruzov, and V. S Yungman, Termodinamicheski Svoistva Individual'nikh Veschestv, 3rd ed. (Nauka, Moskow, 1979).
513. L. Batt, J. P. Burrows, and G. N. Robinson, Chem. Phys. Lett. 78, 467 (1981).
514. J. C. Traeger and J. L. Holmes, J. Phys. Chem. 97, 3453 (1993).
515. P. C. Engelking, G. B. Ellison, and W. C. Lineberger, J. Chem. Phys. 69, 1826 (1978).
516. A. Burcat and S. A. Kudchadker, Acta Chim. Hungar. 101, 249 (1979).
517. W. Tsang, Heats of Formation of Organic Free Radicals by Kinetic Methods, in Energetics of Organic Free Radicals, edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman, Structure, Energetics and Reactivity in Chemistry (SEARCH) Series (Chapman and Hall, London, 1996).
518. W. B. DeMore, S. P. Sander, D. M. Golden, R. F. Hampson, M. J. Kurylo, C. J. Howard, A. R. Ravishankara, C. E. Kolb, and M. J. Molina, Evaluation No. 12, JPL Publication 97-4, NASA and JPL, January 15, 1997.
519. TRC Thermodynamic. Tables-Nonhydrocarbons (Texas A and M University System, December 31, 1986).
520. T. Momose, Y. Endo, E. Hirota, and T. Shida, J. Chem. Phys. 88, 5338 (1988).
521. X. Liu, C. P. Damo, T.-Y. D. Lin, S. C. Foster, P. Misra, L. Yu, and T. A. Miller, J. Phys. Chem. 93, 2266 (1989).
522. M. E. Jacox, J. Phys. Chem. Ref. Data 32, 1 (2003).
523. V. F. DeTuri and K. M. Ervin, J. Phys. Chem. A 103, 6911 (1999).
524. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. S. Stefanov, J. Chem. Phys. 108, 692 (1998).
525. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
526. F. Caralp, P. Devolder, C. Fittschen, N. Gomez, H. Hippler, R. Méreau, M. T. Rayez, F. Striebel, and B. Viskolcz, Phys. Chem. Chem. Phys. 1, 2935 (1999).
527. T. Yamada, J. W. Bozzelli, and T. Lay, J. Phys. Chem. 103, 7646 (1999).
528. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
529. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
530. D. F. McMillen and D. M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).
531. L. Batt, Int. Rev. Phys. Chem. 6, 53 (1987).
532. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
533. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
534. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, 81st ed. (CRC, Boca Raton, FL, 2000-2001).
535. A. Burcat, TAB Report No.867, Technion, Haifa, 2001; see also (ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics).
536. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
537. B. Ruscic, A. F. Wagner, L. B. Harding, R. L. Asher, D. Feller, D. A. Dixon, K. A. Peterson, Y. Song, X. Qian, C.-Y. Ng, J. Liu, W. Chen, and D. W. Schwenke, J. Phys. Chem. A 106, 2727 (2002).
538. K. M. Ervin and V. F. DeTuri, J. Phys. Chem. A 106, 9947 (2002).
539. T. M. Ramond, G. E. Davico, R. L. Schwartz, and W. C. Lineberger, J. Chem. Phys. 112, 1158 (2000).
540. G. W. Erickson, J. Phys. Chem. Ref. Data 6, 831 (1977).
541. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. 2.
542. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1998), (http://www.codata.org/codata/ databases/key1.html)
543. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003) 〈http://webbook.nist.gov/〉, July 2001 release.
544. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
545. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
546. D. van Zee, M. F. Foltz, and C. B. Moore, J. Phys. Chem. 99, 1664 (1993).
547. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
548. N. Cohen, J. Phys. Chem. Ref. Data 25, 1411 (1996).
549. D. R. Stull and H. Prophet, JANAF Thermochemical Tables, 2nd ed., NSRDS-NBS 37 (U.S. Government Printing Office, Washington D.C., 1971).
550. D. R. Stull, E. F. Westrum, and G. C. Sinke, The Chemical Thermodynamics of Organic Compounds (Krieger, Malabar, FL, 1987).
551. W. Tsang and R. F. Hampson, J. Phys. Chem. Ref. Data 15, 1087 (1986).
552. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
553. L. Batt, K. Christie, R. T. Milne, and A. Summers, Int. J. Chem. Kinet. 6, 877 (1974).
554. K. M. Ervin, S. Gronert, S. E. Barlow, M. K. Gilles, A. G. Harrison, V. M. Bierbaum, C. H. DePuy, W. C. Lineberger, and G. B. Ellison, J. Am. Chem. Soc. 112, 5750 (1990).
555. S. W. Benson, Thermochemical Kinetics (Wiley, New York, 1976).
556. B. Ruscic and B. Wang (unpublished results, 2003).
557. M. E. Jacox, J. Phys. Chem. Ref. Data 27, 115 (1998).
558. M. E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2001); 〈http://webbook.nist.gov〉
559. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).
560. K. S. Pitzer and W. D. Gwinn, J. Chem. Phys. 10, 428 (1942).
561. S. T. Gibson, J. P. Greene, and J. Berkowitz, J. Chem. Phys. 83, 4319 (1985).
562. W. Hack, P. Rouveirolles, and H. Gg. Wagner, J. Phys. Chem. 90, 2505 (1986).
563. J. W. Sutherland and J. V. Michael, J. Chem. Phys. 88, 830 (1988).
564. D. H. Mordaunt, M. N. R. Ashfold, and R. N. Dixon, J. Chem. Phys. 104, 6460 (1996).
565. C. F. Melius and J. S. Binkley, Proceedings 21st Symposium (Int.) Combustution 21, 1953 (The Combustion Institute, Pittsburgh, PA, 1986), Vol. 21; see also (http://z.ca.sandia.gov/~mmelius/)
566. A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem Phys. 103, 7414 (1995).
567. J. Espinosa-Garcia, J. C. Corchado, J. Fernandez, and A. Marquez, Chem. Phys. Lett. 233, 220 (1995).
568. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. S. Stefanov, J. Chem. Phys. 108, 692 (1998).
569. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
570. A. M. Mebel and M. C. Lin, J. Phys. Chem. A 103, 2088 (1999).
571. S. Parthiban and J. M. L. Martin, J. Chem. Phys. 114, 6014 (2001).
572. R. Janoschek and M. J. Rossi, Int. J. Chem. Kinet. 34, 550 (2002).
573. J. Demaison, L. Margulès, and J. E. Boggs, Phys. Chem. Chem. Phys. 5, 3359 (2003).
574. D. D. Wagman, W. E. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982).
575. D. F. McMillen and D. M. Golden, Annu. Rev. Phys. Chem. 33, 493 (1982).
576. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
577. W. R. Anderson, J. Phys. Chem. 93, 530 (1989).
578. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1.
579. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
580. Computational Chemistry Comparison and Benchmark DataBase (CCCBDB), NIST 1999; see 〈http://srdata.nist.gov/cccbdb/〉
581. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 29, 167 (2000).
582. Standard Thermodynamic Properties of Chemical Substances, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
583. J. A. Kerr and D. W. Stocker, Strengths of Chemical Bonds, in CRC Handbook of Chemistry and Physics, edited by D. Lide, 82nd ed. (CRC, Boca Raton, FL, 2001-2002).
584. A. Burcat, TAB Report No. 867, Technion, Haifa, 2001; see also 〈ftp://ftp.technion.ac.il./pub/supported/aetdd/thermodynamics〉
585. S. P. Sander, R. R. Friedl, D. M. Golden, M. J. Kurylo, R. E. Huie, V. L. Orkin, G. K. Moortgat, A. R. Ravishankara, C. E. Kolb, M. J. Molina, and B. J. Finlayson-Pitts, JPL Publication 02-25, NASA and JPL, February 1, 2003.
586. H. Y. Afeefy, J. F. Liebman, and S. E. Stein, Neutral Thermochemical Data, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. J. Linstrom and W. G. Mallard (NIST, Gaithersburg, MD, 2003); (http://webbook.nist.gov/)
587. S. J. Dunlavey, J. M. Dyke, N. Jonathan, and A. Morris, Mol. Phys. 39, 1121 (1980).
588. K. E. McCulloh, Int. J. Mass. Spectrom. 21, 333 (1976).
589. Y. Song, X.-M. Qian, K.-C. Lau, and C.-Y. Ng, J. Chem. Phys. 115, 2582 (2001).
590. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989); see also 〈http://www.codata. org/codata/databases/key1.html〉
591. D. R. Stull and H. Prophet, JANAF Thermochemical Tables, 2nd ed., NSRDS-NBS 37 (US Gov. Printing Office, Washington, DC, 1971).
592. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
593. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997);
594. see also L. A. Curtiss, L. D. Kock, and J. A. Pople, J. Chem. Phys. ibid. 95, 4040 (1991).
595. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).
596. M. W. Chase, Jr., NIST-JANAF Thermochemical Tables, 4th Ed., J. Phys. Chem. Ref. Data Monogr. 9 (1998).
597. V. P. Glushko, L. V. Gurvich, G. A. Bergman, I. V. Veits, V. A. Medvedev, G. A. Khackhuruzov, and V. S Yungman, Termodinamicheski Svoistva Individual'nikh Veschestv, 3rd ed. (Nauka, Moskow, 1979).
598. J. M. L. Martin, J. P. François, and R. Gijbels, J. Chem. Phys. 97, 3530 (1992).
599. M. E. Jacox, J. Phys. Chem. Ref. Data 27, 115 (1998).