On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl

Journal of Physical Chemistry A

Volumn 106, Issue 11, 2002, Pages 2727-2747

  Ruscic, Branko ^a   Wagner, Albert F ^a   Harding, Lawrence B ^a   Asher, Robert L ^a   Feller, David ^b   Dixon, David A ^b   Peterson, Kirk A ^b,c   Song, Yang ^d   Qian, Ximei ^d   Ng, Cheuk Yiu ^d   Liu, Jianbo ^e   Chen, Wenwu ^e   Schwenke, David W ^f  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c WASHINGTON STATE UNIVERSITY   (United States)

^d IOWA STATE UNIVERSITY   (United States)

^e LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^f NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IONIZATION ENERGY (IE);

ATOMIZATION; CHEMICAL BONDS; DISSOCIATION; ENTHALPY; EXTRAPOLATION; KINETIC ENERGY; PHOTOIONIZATION; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS;

FREE RADICALS;

EID: 0037149752     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013909s     Document Type: Article

References (186)

1. Gurvich, L.V.; Veyts, I.V.; Alcock, C.B. Thermodynamic Properties of Individual Substances; Hemisphere: New York, 1989; Vol. 1.
2. Cox, J.D.; Wagman, D.D.; Medvedev, V.A. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989.
3. Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N. JANAF Thermochemical Tables, 3rd ed. J. Phys. Chem. Ref. Data 1985, 14, Suppl. 1.
4. Herzberg, G. J. Mol. Spectrosc. 1970, 33, 147.
5. Brix, P.; Herzberg, G. Can. J. Phys. 1954, 32, 110.
6. King, R.C.; Armstrong, G.T. J. Res. NBS. 1968, 72A, 113. See also: Rossini, F.D. J. Res. NBS 1939, 22, 407. Rossini, F.D. J. Res. NBS 1931, 6, 1.
7. King, R.C.; Armstrong, G.T. J. Res. NBS. 1968, 72A, 113. See also: Rossini, F.D. J. Res. NBS 1939, 22, 407. Rossini, F.D. J. Res. NBS 1931, 6, 1.
8. King, R.C.; Armstrong, G.T. J. Res. NBS. 1968, 72A, 113. See also: Rossini, F.D. J. Res. NBS 1939, 22, 407. Rossini, F.D. J. Res. NBS 1931, 6, 1.
9. Haar, L.; Gallagher, J.S.; Kell, G.G. NBS-NRC Steam Tables; Hemisphere: New York, 1983.
10. 2 by direct summation of states.
11. f0°(OH) + 0.057 kcal/mol.
12. -1, all based on the 1998 CODATA recommended values of fundamental physical constants: Mohr, P.J.; Taylor, B.N. J. Phys. Chem. Ref. Data 1999, 28, 7013. See also: Mohr, P.J.; Taylor, B.N. Rev. Mod. Phys. 2000, 72, 351.
13. -1, all based on the 1998 CODATA recommended values of fundamental physical constants: Mohr, P.J.; Taylor, B.N. J. Phys. Chem. Ref. Data 1999, 28, 7013. See also: Mohr, P.J.; Taylor, B.N. Rev. Mod. Phys. 2000, 72, 351.
14. 0(OH), or, at least in principle, from any other chemical reaction involving OH (assuming that the thermochemical properties of other species that are involved in the same reaction are known independently of OH and with sufficient accuracy).
15. 0(OH)]/2 + 0.940 ± 0.022 kcal/mol.
16. Ruscic, B.; Feller, D.; Dixon, D.A.; Peterson, K.A.; Harding, L.B.; Asher, R.L.; Wagner, A.F. J. Phys. Chem. A 2001, 105, 1.
17. Berkowitz, J.; Ellison, G.B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
18. Carlone, C.; Dalby, F.W. Can. J. Phys. 1969, 47, 1945.
19. Barrow, R.F. Ark. Fys. 1956, 11, 281.
20. -1 in the 2nd edition.
21. 3 is afflicted by a number of additional inaccuracies. The most serious is an incorrect treatment of the degeneracy and multiplicity of the ground electronic state of OH, resulting in large errors in the calculated heat capacity and enthalpy increments.
22. Chase, M.W., Jr. NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref Data 1998, Monograph No. 9.
23. Ruscic, B. Res. Adv. Chem. Phys. 2000, 1, 36.
24. 0°)(ABC) - 5/2kT, and then undertake the thermochemical arithmetics.
25. Dibeler, V.H.; Walker, J.A.; Rosenstock, H.M. J. Res. Natl. Bur. Stand. 1966, 70A, 459.
26. McCulloh, K.E. Int. J. Mass Spectrom. Ion Phys. 1976, 21, 333.
27. Berkowitz, J.; Appelman, E.H.; Chupka, W.A. J. Chem. Phys. 1973, 58, 1950.
28. f°OH) changes accordingly the deduced IE(OH).
29. Katsumata, S.; Lloyd, D.R. Chem. Phys. Lett. 1977, 45, 519.
30. Dyke, J.M.; Jonathan, N.; Morris, A. Electron Spectroscopy: Theory, Techniques and Applications; Brundle, C.R., Baker, A.D., Eds.; Academic: New York, 1979; Vol. 3.
31. Van Lonkhuyzen, H.; De Lange, C.A. Mol. Phys. 1984, 51 551.
32. Barr, J.D.; De Fanis, A.; Dyke, J.M.; Gamblin, S.D.; Hooper, N.; Morris, A.; Stranges, S.; West, J.B.; Wright T.G. J. Chem. Phys. 1999, 110, 345.
33. Wiedmann, R.T.; Tonkyn, R.G.; White, M.G. J. Chem. Phys. 1992, 97, 768.
34. Berkowitz, J.; Gibson, S.T.; Ruscic, B. 1984, unpublished data.
35. Dehmer, P.M. Chem. Phys. Lett. 1984, 110, 79.
36. Cutler, J.N.; He, Z.X.; Samson, J.A.R. J. Phys. B 1995, 28, 4577.
37. 14 list the discrepancy between the two approaches as a curiosity, commenting that "the precise reason [for this] is not known".
38. Birge, R.T.; Sponer, H. Phys. Rev. 1926, 28, 259.
39. Herzberg, G. Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules; Van Nostrand: New York, 1950.
40. Gaydon, A.G. Dissociation Energies and Spectra of Diatomic Molecules, 3rd ed.; Chapman and Hall: London, 1968.
41. Dunham, J.L. Phys. Rep. 1932, 41, 713. Dunham, J.L. Phys. Rev. 1932, 41, 726.
42. Dunham, J.L. Phys. Rep. 1932, 41, 713. Dunham, J.L. Phys. Rev. 1932, 41, 726.
43. Beckel, C.L.; Engelke, R. J. Chem. Phys. 1968, 49, 5199.
44. Huber, K.P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
45. Guyon, P.M.; Berkowitz, J. J. Chem. Phys. 1971, 54, 1814. Chupka, W.A. J. Chem. Phys. 1971, 54, 1936.
46. Guyon, P.M.; Berkowitz, J. J. Chem. Phys. 1971, 54, 1814. Chupka, W.A. J. Chem. Phys. 1971, 54, 1936.
47. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
48. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
49. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
50. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
51. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
52. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
53. Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 100, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 101, 10936. Asher, R.L.; Appelman, E.H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781. Asher, R.L.; Ruscic, B. J. Chem. Phys. 1997, 106, 210.
54. + fragment ion yield curve from methane at room temperature. (Litorja, M.; Ruscic, B. J. Chem. Phys. 1997, 107, 9852). Subsequently, a significantly more complex PFI-PEPICO study that was carried out using synchrotron light and jet-expansion-cooled methane reported 14.323 ± 0.001 eV for the same threshold (Weitzel, K.M.; Malow, M.; Jarvis, G.K.; Baer, T.; Song, Y.; Ng, C.Y. J. Chem. Phys. 1999, 111, 8267).
55. + fragment ion yield curve from methane at room temperature. (Litorja, M.; Ruscic, B. J. Chem. Phys. 1997, 107, 9852). Subsequently, a significantly more complex PFI-PEPICO study that was carried out using synchrotron light and jet-expansion-cooled methane reported 14.323 ± 0.001 eV for the same threshold (Weitzel, K.M.; Malow, M.; Jarvis, G.K.; Baer, T.; Song, Y.; Ng, C.Y. J. Chem. Phys. 1999, 111, 8267).
56. Weitzel, K.M.; Jarvis, G.K.; Malow, M.; Baer, T.; Song, Y.; Ng, C.Y. Phys. Rev. Lett. 2001, 86, 3526.
57. Curtiss, L.A.; Raghavachari, K.; Trucks, G.W.; Pople, J.A. J. Chem. Phys. 1991, 94, 7221. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A. J. Chem. Phys. 1997, 106, 1063.
58. Curtiss, L.A.; Raghavachari, K.; Trucks, G.W.; Pople, J.A. J. Chem. Phys. 1991, 94, 7221. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A. J. Chem. Phys. 1997, 106, 1063.
59. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Rassolov, V.; Pople, J.A. J. Chem. Phys. 1998, 109, 7764.
60. 46 "average absolute deviation" of G3 theory from the experiment is 1.02 kcal/mol, and the root-mean-square deviation is 1.45 kcal/mol. The error bar that would be commensurate to what is customarily quoted by an experimentalist (∼2 standard deviations or ∼98% confidence limits) would then be ±2.9 kcal/mol for G3 theory. For G2 theory, the average absolute deviation on the G2/97 set is 1.48 kcal/mol, the rootmean-square deviation is 1.93 kcal/mol, and hence the error bar corresponding to 2 standard deviations is ±3.8 kcal/mol. Note also that the experimental enthalpy of formation of OH (9.4 kcal/mol) is a member of both the G2 and G2/97 training sets that were used to determine the higher level corrections for these theories.
61. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
62. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
63. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
64. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
65. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
66. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
67. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
68. Dixon, D.A.; Feller, D.; Peterson, K.A. J. Phys. Chem. 1997, 101, 9405. Feller, D.; Dixon, D.A.; Peterson, K.A. J. Phys. Chem. 1998, 102, 7053. Dixon, D.A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209. Feller, D.; Peterson, K.A. J. Chem. Phys. 1999, 110, 8384. Dixon, D.A.; Feller, D.; Sandrone, G. J. Phys. Chem. A. 1999, 103, 4744. Feller, D.; Dixon, D.A. J. Phys. Chem. 1999, 103, 6413. Feller, D.; Peterson, K.A. J. Chem. Phys. 1998, 108, 154. Feller, D. J. Comput. Chem. 1996, 17, 1571. The database is available at URL: http://www.emsl.pnl.gov:2080/proj/crdb/.
69. Purvis, G.D., III.; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479. Watts, J.D.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1993, 98, 8718.
70. Purvis, G.D., III.; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479. Watts, J.D.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1993, 98, 8718.
71. Purvis, G.D., III.; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479. Watts, J.D.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1993, 98, 8718.
72. Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R.A.; Dunning, T.H., Jr.; Harrison, R.J. J. Chem. Phys. 1992, 96, 6796. Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1995, 103, 4572.
73. Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R.A.; Dunning, T.H., Jr.; Harrison, R.J. J. Chem. Phys. 1992, 96, 6796. Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1995, 103, 4572.
74. Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R.A.; Dunning, T.H., Jr.; Harrison, R.J. J. Chem. Phys. 1992, 96, 6796. Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1995, 103, 4572.
75. Litorja, M.; Ruscic, B. J. Electron Spectrosc. 1998, 97, 131.
76. Partridge, H.; Schwenke, D.W. J. Chem. Phys. 1997, 106, 4618.
77. c as well as nuclear symmetry, from which the necessary degeneracies (including the correct statistical weights for ortho and para water) can be trivially generated.
78. vib,rot = (η + 1)/α (note that α has units of inverse energy).
79. 52,53.
80. η exp(-αE) form of the desired function can be adjusted by least-squares fitting, where the fitted properties are the behavior of the integral in comparison to the analogous sum over the calculated discrete state count and the desired average internal energy.
81. The shift is much smaller than what would be simplistically expected from the fwhm that reflects the experimental resolution, because it depends on the ratio of fwhm to the apparent width of the feature in question. In practice, the threshold region of the fragment ion yield curve shifts toward lower energy by a very small amount, mostly in the region immediately below the 0 K threshold.
82. Heimann, P.; Koike, M.; Hsu, C.W.; Blank, D.; Yang, X.-M.; Suits, A.; Lee, Y.T.; Evans, M.; Ng, C.Y.; Flaim, C.; Padmore, H. A. Rev. Sci. Instrum. 1997, 68, 1945.
83. Ng, C.Y. In Photoionization and Photodetachment; Ng, C.Y., Ed.; Adv. Set Phys. Chem.; World Scientific: Singapore, 2000; Vol. 10A, p 394.
84. Jarvis, G.K.; Song, Y.; Ng, C.Y. Rev. Sci. Instrum. 1999, 70, 2615.
85. Jarvis, G.K.; Weitzel, K.-M.; Malow, M.; Baer, T.; Song, Y.; Ng, C.Y.Rev. Sci. Instrum. 1999, 70, 3892.
86. Stimson, S.; Chen, Y.-J.; Evans, M.; Liao, C.-L.; Ng, C.Y.; Hsu, C.-W.; Heimann, P. Chem. Phys. Lett. 1998, 289, 507.
87. Harich, S.A.; Hwang, D.W.H.; Yang, X.; Lin, J.J.; Yang, X.; Dixon, R.N. J. Chem. Phys. 2000, 113, 10073.
88. -1.
89. 40.
90. 40.
91. Moore, C.E. Atomic Energy Levels; NBS Circ 467, U.S. National Bureau of Standards: Washington, DC, 1949; Vol. 1.
92. -1.
93. 3/2 ground state of OH that also find slightly negative electronic isotope shifts, corresponding to lighter isotopes being less bound.
94. 3/2 ground state of OH that also find slightly negative electronic isotope shifts, corresponding to lighter isotopes being less bound.
95. 3/2 ground state of OH that also find slightly negative electronic isotope shifts, corresponding to lighter isotopes being less bound.
96. +).
97. Felenbock, P. Ann. Astrophys. 1963, 5, 393.
98. -1.
99. -1.
100. -1.
101. Our results differ from those of ref 15 within a few tenths of one wavenumber, most likely due to differences in round-off error.
102. -1.
103. intercept obtained via the more traditional form of the Birge-Sponer fit.
104. intercept values of ref 15 of 9.955 for OH and 13.836 for OD. The principal difference in the resulting Do is not in the integration limit, but in the integrand.
105. 3/2 is perhaps not entirely out of the question.
106. -1.
107. 36 This is generally not quite true, because a good representation of the rotational energy typically includes higher terms in (v + 1/2) and J(J + 1).
108. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1985, 82, 5053. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1988, 89, 5803. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
109. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1985, 82, 5053. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1988, 89, 5803. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
110. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1985, 82, 5053. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1988, 89, 5803. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
111. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1985, 82, 5053. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. Werner, H.-J.; Knowles, P.J. J. Chem. Phys. 1988, 89, 5803. Knowles, P.J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
112. Gray, S. 2000, private communication.
113. -1.
114. max is probably a lower limit to the proper value.
115. Le Roy, R.J.; Bernstein, R.B. Chem. Phys. Lett. 1970, 5, 42. Le Roy; R.J.; Bernstein, R.B. J. Chem. Phys. 1970, 52, 3869. Le Roy, R.J.; Bernstein, R.B. J. Mol. Spectrosc. 1971, 37, 109. Le Roy, R.J. In Molecular Spectroscopy; Barrow, R.F., Long, D.A., Millen, D.J., Eds.; Chemical Society: London, 1973; Vol. 1, p 113. Le Roy, R.J. Can. J. Phys. 1972, 50, 953. Le Roy, R.J. J. Chem. Phys. 1980, 73, 6003.
116. Le Roy, R.J.; Bernstein, R.B. Chem. Phys. Lett. 1970, 5, 42. Le Roy; R.J.; Bernstein, R.B. J. Chem. Phys. 1970, 52, 3869. Le Roy, R.J.; Bernstein, R.B. J. Mol. Spectrosc. 1971, 37, 109. Le Roy, R.J. In Molecular Spectroscopy; Barrow, R.F., Long, D.A., Millen, D.J., Eds.; Chemical Society: London, 1973; Vol. 1, p 113. Le Roy, R.J. Can. J. Phys. 1972, 50, 953. Le Roy, R.J. J. Chem. Phys. 1980, 73, 6003.
117. Le Roy, R.J.; Bernstein, R.B. Chem. Phys. Lett. 1970, 5, 42. Le Roy; R.J.; Bernstein, R.B. J. Chem. Phys. 1970, 52, 3869. Le Roy, R.J.; Bernstein, R.B. J. Mol. Spectrosc. 1971, 37, 109. Le Roy, R.J. In Molecular Spectroscopy; Barrow, R.F., Long, D.A., Millen, D.J., Eds.; Chemical Society: London, 1973; Vol. 1, p 113. Le Roy, R.J. Can. J. Phys. 1972, 50, 953. Le Roy, R.J. J. Chem. Phys. 1980, 73, 6003.
118. Le Roy, R.J.; Bernstein, R.B. Chem. Phys. Lett. 1970, 5, 42. Le Roy; R.J.; Bernstein, R.B. J. Chem. Phys. 1970, 52, 3869. Le Roy, R.J.; Bernstein, R.B. J. Mol. Spectrosc. 1971, 37, 109. Le Roy, R.J. In Molecular Spectroscopy; Barrow, R.F., Long, D.A., Millen, D.J., Eds.; Chemical Society: London, 1973; Vol. 1, p 113. Le Roy, R.J. Can. J. Phys. 1972, 50, 953. Le Roy, R.J. J. Chem. Phys. 1980, 73, 6003.
119. Le Roy, R.J.; Bernstein, R.B. Chem. Phys. Lett. 1970, 5, 42. Le Roy; R.J.; Bernstein, R.B. J. Chem. Phys. 1970, 52, 3869. Le Roy, R.J.; Bernstein, R.B. J. Mol. Spectrosc. 1971, 37, 109. Le Roy, R.J. In Molecular Spectroscopy; Barrow, R.F., Long, D.A., Millen, D.J., Eds.; Chemical Society: London, 1973; Vol. 1, p 113. Le Roy, R.J. Can. J. Phys. 1972, 50, 953. Le Roy, R.J. J. Chem. Phys. 1980, 73, 6003.
120. Le Roy, R.J.; Bernstein, R.B. Chem. Phys. Lett. 1970, 5, 42. Le Roy; R.J.; Bernstein, R.B. J. Chem. Phys. 1970, 52, 3869. Le Roy, R.J.; Bernstein, R.B. J. Mol. Spectrosc. 1971, 37, 109. Le Roy, R.J. In Molecular Spectroscopy; Barrow, R.F., Long, D.A., Millen, D.J., Eds.; Chemical Society: London, 1973; Vol. 1, p 113. Le Roy, R.J. Can. J. Phys. 1972, 50, 953. Le Roy, R.J. J. Chem. Phys. 1980, 73, 6003.
121. Stwalley, W.C. Chem. Phys. Lett. 1970, 6, 241. Stwalley, W.C. J. Chem. Phys. 1973, 58, 3867. Stwalley, W.C.; Uang, Y.H.; Pichler, G. Phys. Rev. Lett. 1978, 41, 1164.
122. Stwalley, W.C. Chem. Phys. Lett. 1970, 6, 241. Stwalley, W.C. J. Chem. Phys. 1973, 58, 3867. Stwalley, W.C.; Uang, Y.H.; Pichler, G. Phys. Rev. Lett. 1978, 41, 1164.
123. Stwalley, W.C. Chem. Phys. Lett. 1970, 6, 241. Stwalley, W.C. J. Chem. Phys. 1973, 58, 3867. Stwalley, W.C.; Uang, Y.H.; Pichler, G. Phys. Rev. Lett. 1978, 41, 1164.
124. Le Roy, R.J.; Lam, W.-H. Chem. Phys. Lett. 1980, 71, 544. Tromp, J.W.; Le Roy J.L. Can. J. Phys. 1982, 60, 26.
125. Le Roy, R.J.; Lam, W.-H. Chem. Phys. Lett. 1980, 71, 544. Tromp, J.W.; Le Roy J.L. Can. J. Phys. 1982, 60, 26.
126. Hashemi-Attar, A.-R.; Beckel, C.L.; Keepin, W.N.; Sonnleitner, S.A. J. Chem. Phys. 1979, 70, 3881. A.-R. Hashemi-Attar, A.-R.; Beckel, C.L. J. Chem. Phys. 1979, 71, 4596. Beckel, C.L.; Kwong, R.B. J. Chem. Phys. 1980, 73, 4698. Beckel, C.L.; Kwong, R.B.; Hashemi-Attar, A.-R.; Le Roy, R.J. J. Chem. Phys. 1984, 81, 66.
127. Hashemi-Attar, A.-R.; Beckel, C.L.; Keepin, W.N.; Sonnleitner, S.A. J. Chem. Phys. 1979, 70, 3881. A.-R. Hashemi-Attar, A.-R.; Beckel, C.L. J. Chem. Phys. 1979, 71, 4596. Beckel, C.L.; Kwong, R.B. J. Chem. Phys. 1980, 73, 4698. Beckel, C.L.; Kwong, R.B.; Hashemi-Attar, A.-R.; Le Roy, R.J. J. Chem. Phys. 1984, 81, 66.
128. Hashemi-Attar, A.-R.; Beckel, C.L.; Keepin, W.N.; Sonnleitner, S.A. J. Chem. Phys. 1979, 70, 3881. A.-R. Hashemi-Attar, A.-R.; Beckel, C.L. J. Chem. Phys. 1979, 71, 4596. Beckel, C.L.; Kwong, R.B. J. Chem. Phys. 1980, 73, 4698. Beckel, C.L.; Kwong, R.B.; Hashemi-Attar, A.-R.; Le Roy, R.J. J. Chem. Phys. 1984, 81, 66.
129. Hashemi-Attar, A.-R.; Beckel, C.L.; Keepin, W.N.; Sonnleitner, S.A. J. Chem. Phys. 1979, 70, 3881. A.-R. Hashemi-Attar, A.-R.; Beckel, C.L. J. Chem. Phys. 1979, 71, 4596. Beckel, C.L.; Kwong, R.B. J. Chem. Phys. 1980, 73, 4698. Beckel, C.L.; Kwong, R.B.; Hashemi-Attar, A.-R.; Le Roy, R.J. J. Chem. Phys. 1984, 81, 66.
130. Le Roy, R.J.; Barwell, M.G. Can. J. Phys. 1975, 53, 1983. Tromp, J.W.; Le Roy, R.J. J. Mol. Spectrosc. 1985, 109, 352. Jordan, K.J.; Lipson, R.H.; McDonald, N.A.; Le Roy, R.J. J. Phys. Chem. 1992, 96, 4778.
131. Le Roy, R.J.; Barwell, M.G. Can. J. Phys. 1975, 53, 1983. Tromp, J.W.; Le Roy, R.J. J. Mol. Spectrosc. 1985, 109, 352. Jordan, K.J.; Lipson, R.H.; McDonald, N.A.; Le Roy, R.J. J. Phys. Chem. 1992, 96, 4778.
132. Le Roy, R.J.; Barwell, M.G. Can. J. Phys. 1975, 53, 1983. Tromp, J.W.; Le Roy, R.J. J. Mol. Spectrosc. 1985, 109, 352. Jordan, K.J.; Lipson, R.H.; McDonald, N.A.; Le Roy, R.J. J. Phys. Chem. 1992, 96, 4778.
133. Field, R.W. 2000, private communication.
134. The numerical results quoted in this section refer to RKR points that were calculated by using a 5th order Dunham expansion for G(v) and a 4th order Dunham expansion for B(v); the polynomials Were obtained by fitting vibrational energies and rotational constants for v = 0-9 in OH and v = 0-13 in OD that are given in ref 15.
135. max is the effective noninteger vibrational index at the dissociation limit, μ is the reduced mass, and F(x) is the standard gamma function. [L/M] is a Padé approximant. s = 1 produces the "outer" Padé expansion and s = 2n/(n - 2) produces the "inner" Padé expansion. See refs 85-89 for more details.
136. Werner, H.J.; Knowles, P.J.; Almlof, J.; Amos, R.D.; Berning, A.; Cooper, D.L.; Deegan, M.J.O.; Dobbyn, A.J.; Eckert, F.; Elbert, S.T.; Hampel, C.; Lindh, R.; Lloyd, A.W.; Meyer, W.; Nicklass, A.; Peterson, K.A.; Pitzer, R.M.; Stone, A.J.; Taylor, P.R.; Mura, M.E.; Pulay, P.; Schütz, M.; Stoll, H.; Thorsteinsson, T. MOLPRO-2000, Universität Stuttgart, Stuttgart, Germany, and University of Sussex, Falmer, Brighton, England, 1997.
137. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Lin, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
138. ACES II is a program product of the Quantum Theory Project, University of Florida, 1998. Authors: Gauss, J.; Watts, J.D.; Nooijen, M.; Oliphant, N.; Perera, S.A.; Szalay, P.G.; Lauderdale, W.J.; Gwaltney, S.R.; Beck, S.; Balkova, A.; Bernholdt, D.E.; Baeck, K.-K.; Rozyczko, P.; Sekino, H.; Hober, C.; Bartlett. R.J. Integral packages include VMOL (Almlöf, J.; Taylor, P.R.); VPROPS (Taylor, P.R.); ABACUS (Helgaker, T.; Jensen, H.J.A.; Jørgensen, P.; Olsen J. and Taylor, P.R.) computer programs.
139. Valeev E.; Allen W.D. 1999 private communication.
140. Hampel, C.; Peterson, K.A.; Werner, H.J. Chem. Phys. Lett. 1990, 190, 1. Deegan, M.J.O.; Knowles, P.J. Chem. Phys. Lett. 1994, 227, 321. Knowles, P.J:; Hampel, C.; Werner, H.J. J. Chem. Phys. 1988, 99, 5219.
141. Hampel, C.; Peterson, K.A.; Werner, H.J. Chem. Phys. Lett. 1990, 190, 1. Deegan, M.J.O.; Knowles, P.J. Chem. Phys. Lett. 1994, 227, 321. Knowles, P.J:; Hampel, C.; Werner, H.J. J. Chem. Phys. 1988, 99, 5219.
142. Hampel, C.; Peterson, K.A.; Werner, H.J. Chem. Phys. Lett. 1990, 190, 1. Deegan, M.J.O.; Knowles, P.J. Chem. Phys. Lett. 1994, 227, 321. Knowles, P.J:; Hampel, C.; Werner, H.J. J. Chem. Phys. 1988, 99, 5219.
143. Rittby, M.; Bartlett, R.J. J. Phys. Chem. 1988, 92, 3033; R/UCCSD-(T) is requested in MOLPRO by the keyword "UCCSD(T)" when combined with an ROHF wave function.
144. Feller, D. J. Chem. Phys. 1999, 111, 4373.
145. Feller, D.; Sordo, J.A. J. Chem. Phys. 2000, 112, 5604.
146. Feller, D.; Sordo, J.A. J. Chem. Phys. 2000, 113, 485.
147. Knowles, P.J. Chem. Phys. Lett. 1989, 155, 513.
148. Feller, D.; Dixon, D.A. J. Phys. Chem. A 2000, 104, 3048.
149. Noga, J.; Bartlett, R.J. J. Chem. Phys. 1987, 86, 7041. Scuseria, G.E.; Schaefer, H.F., III. Chem. Phys. Lett. 1988, 152, 382. Watts, J.D.; Bartlett, R.J. J. Chem. Phys. 1990, 93, 6104. Watts, J.D.; Bartlett, R.J. Int. J. Quantum Chem. Symp. 1993, 27, 51.
150. Noga, J.; Bartlett, R.J. J. Chem. Phys. 1987, 86, 7041. Scuseria, G.E.; Schaefer, H.F., III. Chem. Phys. Lett. 1988, 152, 382. Watts, J.D.; Bartlett, R.J. J. Chem. Phys. 1990, 93, 6104. Watts, J.D.; Bartlett, R.J. Int. J. Quantum Chem. Symp. 1993, 27, 51.
151. Noga, J.; Bartlett, R.J. J. Chem. Phys. 1987, 86, 7041. Scuseria, G.E.; Schaefer, H.F., III. Chem. Phys. Lett. 1988, 152, 382. Watts, J.D.; Bartlett, R.J. J. Chem. Phys. 1990, 93, 6104. Watts, J.D.; Bartlett, R.J. Int. J. Quantum Chem. Symp. 1993, 27, 51.
152. Noga, J.; Bartlett, R.J. J. Chem. Phys. 1987, 86, 7041. Scuseria, G.E.; Schaefer, H.F., III. Chem. Phys. Lett. 1988, 152, 382. Watts, J.D.; Bartlett, R.J. J. Chem. Phys. 1990, 93, 6104. Watts, J.D.; Bartlett, R.J. Int. J. Quantum Chem. Symp. 1993, 27, 51.
153. Klopper, W.; Bak, K.L.; Jørgensen, P.J.; Olsen, J.; Helgaker, T. J. Phys. B 1999, 32, R103.
154. Schwartz, C. In Methods in Computational Physics; Alder, B.J., Fernbach, S., Rotenberg, M., Eds.; Academic Press: New York, 1963; Vol. 2; p 262. Martin, J.M.L. Chem. Phys. Lett. 1996, 259, 669.
155. Schwartz, C. In Methods in Computational Physics; Alder, B.J., Fernbach, S., Rotenberg, M., Eds.; Academic Press: New York, 1963; Vol. 2; p 262. Martin, J.M.L. Chem. Phys. Lett. 1996, 259, 669.
156. Helgaker, T.; Klopper, W.; Koch, H.; Nagel, J. J. Chem. Phys 1997. 106, 9639. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A.K. Chem. Phys. Lett. 1998 286, 243.
157. Helgaker, T.; Klopper, W.; Koch, H.; Nagel, J. J. Chem. Phys 1997. 106, 9639. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A.K. Chem. Phys. Lett. 1998 286, 243.
158. Peterson, K.A.; Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1994, 100, 7410.
159. e(OH) values of 125.59 and 106.97 kcal/mol, respectively, which differ from our best estimates by -0.09 and -0.12 kcal/mol, respectively.
160. Herzberg, G. Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules; Van Nostrand: New York, 1945.
161. -1.
162. Davidson, E.R.; Ishikawa, Y.; Malli, G.L. Chem. Phys. Lett. 1981, 84, 226.
163. Schwenke, D.W., J. Phys. Chem. A 2001, 105, 2352.
164. Handy, N.C.; Lee, A.M. Chem. Phys. Lett. 1996, 252, 425.
165. In the present work, the difference between using nuclear masses instead of atomic masses in the BODC is negligible.
166. Noga, J.; Valiron, P.; Klopper, W. J. Chem. Phys. 2001, 115, 2022.
167. Martin, J.M.L. Spectrosc. Acta Part A 2001, 57, 875.
168. Smith, J.R.; Kim, J.B.; Lineberger, W.C. Phys. Rev. A 1997, 55, 2036 See also: Schulz, P.A.; Mead, R.D.; Jones, P.L.; Lineberger, W.C. J. Chem. Phys. 1982, 77, 1153.
169. Smith, J.R.; Kim, J.B.; Lineberger, W.C. Phys. Rev. A 1997, 55, 2036 See also: Schulz, P.A.; Mead, R.D.; Jones, P.L.; Lineberger, W.C. J. Chem. Phys. 1982, 77, 1153.
170. Mallard, W.G., Linstrom, P.J., Eds.; NIST Chemistry WebBook, NIST Standard Reference Database Number 69, February 2000; National Institute of Standards and Technology: Gaithersburg MD, 2000 (http:// webbook.nist.gov).
171. Blondel, C. Phys. Scr. T 1995, T58, 31. See also: Neumark, D.M.; Lykke, K.R.; Andersen, T.; Lineberger, W.C. Phys. Rev. A 1985, 32, 1890.
172. Blondel, C. Phys. Scr. T 1995, T58, 31. See also: Neumark, D.M.; Lykke, K.R.; Andersen, T.; Lineberger, W.C. Phys. Rev. A 1985, 32, 1890.
173. Hunter, E.P.; Lias, S.G. J. Phys. Chem. Ref Data 1998, 27, 413.
174. 2O). The IEs would appear to correspond in both cases to prevailing PES values.
175. Tonkyn, R.G.; Wiedmann, R.; Grant, E.R.; White, M.G. J. Chem. Phys. 1991, 95, 7033. This value is slightly lower than previous values, see, e.g.: Page, R.H.; Larkin, R.J.; Yhen, Y.R.; Lee, Y.T.J. Chem. Phys. 1988, 88, 2249 and subsequent analysis by Child, M.S.; Jungen, Ch. J. Chem. Phys. 1990, 93, 7756.
176. Tonkyn, R.G.; Wiedmann, R.; Grant, E.R.; White, M.G. J. Chem. Phys. 1991, 95, 7033. This value is slightly lower than previous values, see, e.g.: Page, R.H.; Larkin, R.J.; Yhen, Y.R.; Lee, Y.T.J. Chem. Phys. 1988, 88, 2249 and subsequent analysis by Child, M.S.; Jungen, Ch. J. Chem. Phys. 1990, 93, 7756.
177. Tonkyn, R.G.; Wiedmann, R.; Grant, E.R.; White, M.G. J. Chem. Phys. 1991, 95, 7033. This value is slightly lower than previous values, see, e.g.: Page, R.H.; Larkin, R.J.; Yhen, Y.R.; Lee, Y.T.J. Chem. Phys. 1988, 88, 2249 and subsequent analysis by Child, M.S.; Jungen, Ch. J. Chem. Phys. 1990, 93, 7756.
178. Ruscic, B.; Litorja, M. Chem. Phys. Lett. 2000, 316, 45.
179. Bowman, C.T.; Hanson, R.K.; Davidson, D.F.; Gardiner, J.W.C.; Yang, H.; Qin, Z.; Lassianski, V.; Smith, G.P.; Golden, D.M.; Crosley, D.; Frenklach, M.; Moriarty, N.W.; Eiteneer, B.; Wang, H.; Goldenberg, M. in http://www.gri.org, 1995.
180. Grotheer, H.; Kelm, S.; Driver, H.S.T.; Hutcheon, R.J.; Lockett, R.D.; Robertson, G.N. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 1360.
181. Litorja, M.; Ruscic, B. J. Chem. Phys. 1988, 108, 6748.
182. Ruscic, B.; Litorja, M.; Asher, R.L. J. Phys. Chem. A 1999, 103, 8625. see also Erratum, J. Phys. Chem. A 2000, 104, 8600.
183. Herbon, J.T.; Hanson, R.K.; Golden, D.M.; Bowman, C.T. submitted to 29th International Symposium on Combustion, to be held in Hokkaido, Japan, July 21-26, 2002.
184. Joens, J.A. J. Phys. Chem. A 2001, 105, 11041.
185. Luo, X.; Fleming, P.R.; Rizzo, T.R. J. Chem. Phys. 1992, 96, 5659.
186. Ruscic, B.; Michael, J.V.; Redfern, P.C.; Curtiss, L.A.; Raghavachari, K. J. Phys. Chem. A 1998, 102, 10889.