Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers

Journal of Chemical Physics

Volumn 120, Issue 24, 2004, Pages 11586-11599

  Schuurman, Michael S ^a   Muir, Steven R ^a   Allen, Wesley D ^a   Schaefer III, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

QUADRUPLE EXCITATIONS; SPIN-ORBIT COUPLING; THERMOCHEMISTRY; ZERO-POINT VIBRATIONAL ENERGIES (ZPVE);

COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; ENTHALPY; FLUORESCENCE; ISOMERIZATION; LASERS; MASS SPECTROMETRY; PERTURBATION TECHNIQUES; SCATTERING;

ISOMERS;

EID: 3142718359     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1707013     Document Type: Article

References (149)

1. J. A. Miller and C. T. Bowman, Prog. Energy Combust. Sci. 15, 287 (1989).
2. J. D. Mertens, A. Y. Chang, R. K. Hanson, and C. T. Bowman, Int. J. Chem. Kinet. 21, 1049 (1989).
3. J. D. Mertens, K. Kohse-Höinghaus, R. K. Hanson, and C. T. Bowman, Int. J. Chem. Kinet. 23, 655 (1991).
4. J. D. Mertens, A. Y. Chang, R. K. Hanson, and C. T. Bowman, Int. J. Chem. Kinet. 24, 279 (1992).
5. Y. He, X. Liu, M. C. Lin, and C. F. Melius, Int. J. Chem. Kinet. 23, 1129 (1991).
6. J. A. Miller and C. T. Bowman, Int. J. Chem. Kinet. 23, 289 (1991).
7. M. Lin, Y. He, and C. Melius, J. Phys. Chem. 97, 9124 (1993).
8. P. Glarborg, P. Kristensen, S. Jensen, and K. Damjohansen, Combust. Flame 98, 241 (1994).
9. M. Wooldridge, R. Hanson, and C. Bowman, Int. J. Chem. Kinet. 28, 361 (1996).
10. R. A. Perry and D. L. Siebers, Nature (London) 324, 657 (1986).
11. R. A. Perry, J. Chem. Phys. 82, 5485 (1985).
12. W. R. Anderson, J. A. Vanderhoff, A. J. Kotlar, M. A. Dewilde, and R. A. Beyer, J. Chem. Phys. 77, 1677 (1982).
13. K.-Y. Du and D. W. Setser, Chem. Phys. Lett. 153, 393 (1988).
14. S. Wategaonkar and D. W. Setser, J. Phys. Chem. 97, 10028 (1993).
15. H. Okabe, J. Chem. Phys. 53, 3507 (1970).
16. B. J. Sullivan, G. P. Smith, and D. R. Crosley, Chem. Phys. Lett. 96, 307 (1983).
17. T. A. Spiglanin, R. A. Perry, and D. W. Chandler, J. Phys. Chem. 90, 6184 (1986).
18. X. Liu and R. D. Coombe, J. Chem. Phys. 91, 7543 (1989).
19. D. R. Cyr, R. E. Continetti, R. B. Metz, D. L. Osborn, and D. M. Neumark, J. Chem. Phys. 97, 4937 (1992).
20. A. L. L. East, C. S. Johnson, and W. D. Allen, J. Chem. Phys. 98, 1299 (1993).
21. J. H. Teles, G. Maier, B. A. Hess, Jr., L. J. Schaad, M. Winnewisser, and B. P. Winnewisser, Chem. Ber. 122, 753 (1989).
22. A. L. L. East and W. D. Allen, J. Chem. Phys. 99, 4638 (1993).
23. B. Ruscic and J. Berkowitz, J. Chem. Phys. 100, 4498 (1994).
24. S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 105, 8103 (1996).
25. M. Zyrianov, T. Droz-Georget, A. Sanov, and H. Reisler, J. Chem. Phys. 105, 8111 (1996).
26. H. L. Berghout, S. S. Brown, R. Delgado, and F. F. Crim, J. Chem. Phys. 109, 2257 (1998).
27. M. Zyrianov, T. Droz-Georget, and H. Reisler, J. Chem. Phys. 110, 2059 (1999).
28. M. Zyrianov, A. Sanov, T. Droz-Georget, and H. Reisler, J. Chem. Phys. 110, 10774 (1999).
29. A. A. Hoops, R. T. Bise, J. R. Gascooke, and D. M. Neumark, J. Chem. Phys. 114, 9020 (2001).
30. C. R. Brazier, R. S. Ram, and P. F. Bernath, J. Mol. Spectrosc. 120, 381 (1986).
31. W. R. Anderson, J. Phys. Chem. 93, 530 (1989).
32. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Themochemical Tables, (American Chemical Society, Washington, D.C., 1985) 3rd ed.
33. G. Schönnenbeck and F. Stuhl, Chem. Phys. Lett. 264, 199 (1997).
34. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
35. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
36. J. P. Kenny, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 118, 7353 (2003).
37. E. F. Valeev, W. D. Allen, R. Hemandez, C. D. Sherrill, and H. F. Schaefer, J. Chem. Phys. 118, 8594 (2003).
38. W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987).
39. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991).
40. J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
41. W. Klopper and C. C. M. Samson, J. Chem. Phys. 116, 6397 (2002).
42. E. F. Valeev and H. F. Schaefer, J. Chem. Phys. 113, 3990 (2000).
43. E. F. Yaleev, W. D. Allen, H. F. Schaefer, and A. G. Császár, J. Chem. Phys. 114, 2875 (2001).
44. D. Feller and D. A. Dixon, J. Phys. Chem. A 103, 6413 (1999).
45. D. A. Dixon, D. Feller, and G. Sandrone, J. Phys. Chem. A 103, 4744 (1999).
46. D. Feller and D. A. Dixon, J. Phys. Chem. A 104, 3048 (2000).
47. D. A. Dixon and K. A. Peterson, J. Chem. Phys. 115, 6327 (2001).
48. D. A. Dixon, D. Feller, and K. A. Peterson, J. Chem. Phys. 115, 2576 (2001).
49. D. A. Dixon, W. A. de Jong, K. A. Peterson, and J. S. Francisco, J. Phys. Chem. A 106, 4725 (2002).
50. D. Feller, D. Dixon, and J. Francisco, J. Phys. Chem. A 107, 1604 (2003).
51. J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, G. Tarczay, and A. G. Császár, Chem.-Eur. J. 9, 2173 (2003).
52. W. D. Allen, A. L. L. East, and A. G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Vecken, and H. Oberhammer (Kluwer, Dordrecht, 1993), p. 343.
53. A. G. Császár, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 108, 9751 (1998).
54. A. G. Császár, G. Tarczay, M. L. Leininger, O. L. Polyansky, J. Tennyson, and W. D. Allen, in Spectroscopy from Space, edited by J. Demaison and K. Sarka (Kluwer, Dordrecht, 2001), p. 317.
55. M. W. Chase, NIST-JANAF Themochemical Tables, 4th ed. (American Chemical Society, Washington, D.C., 1998).
56. B. Ruscic, A. F. Wagner, L. B. Harding et al., J. Phys. Chem. A 106, 2727 (2002).
57. C. E. Moore, Atomic Energy Levels (Office of Standard Reference Data, National Bureau of Standards, U.S. GPO, Washington, DC, 1971).
58. P. S. H. Bolman, J. M. Brown, A. Carrington, I. Kopp, and D. A. Ramsay, Proc. R. Soc. London, Ser. A 343, 17 (1975).
59. S. E. Bradforth, E. H. Kim, D. W. Arnold, and D. M. Neumark, J. Chem. Phys. 98, 800 (1993).
60. W. Klopper, J. Chem. Phys. 102, 6168 (1995).
61. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, NJ, 1979).
62. O. L. Polyansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, Science 299, 539 (2003).
63. I. M. Mills and A. G. Császár, Spectrochim. Acta, Part A 53, 1101 (1997).
64. S. A. Tashkun, V. I. Perevalov, J. L. Teffo, L. S. Rothman, and V. G. Tyuterev, J. Quant. Spectrosc. Radiat. Transf. 60, 785 (1998).
65. T. Rajamaki, A. Miani, and L. Halonen, J. Chem. Phys. 118, 6358 (2003).
66. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 97, 8361 (1992).
67. Y. Pak, R. C. Woods, and K. A. Peterson, J. Chem. Phys. 106, 5123 (1997).
68. D. Patel-Misra, D. G. Sauder, and P. J. Dagdigian, J. Chem. Phys. 93, 5448 (1990).
69. J. M. Brown and F. Jorgensen, Adv. Chem. Phys. LII, 117 (1983).
70. N. Pinnavaia, M. J. Bramley, M.-D. Su, W. H. Green, and N. C. Handy, Mol. Phys. 78, 319 (1993).
71. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
72. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
73. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
74. A. K. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
75. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
76. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
77. J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954).
78. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986).
79. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st edition, revised (McGraw-Hill, New York, 1989).
80. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
81. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976).
82. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
83. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
84. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988).
85. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
86. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
87. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
88. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).
89. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
90. J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401 (1988).
91. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
92. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989).
93. T. J. Lee, R. Kobayashi, N. C. Handy, and R. D. Amos, J. Chem. Phys. 96, 8931 (1992).
94. S. R. Gwaltney, C. D. Sherrill. M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000).
95. S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001).
96. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
97. I. Suzuki, J. Mol. Spectrosc. 25, 479 (1968).
98. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).
99. J. Koput, B. P. Winnewisser, and M. Winnewisser, Chem. Phys. Lett. 225, 357 (1996).
100. The equilibrium geometrical parameters for HNCO are obtained from the Kraitchman equations (Refs. 101 and 102) using vibration-rotation interaction constants computed via ab initio methods (Ref. 20) and empirical rotational constants (Refs. 103 and 104).
101. J. Kraitchman, Am. J. Phys. 21, 17 (1953).
102. C. C. Costain, J. Chem. Phys. 29, 864 (1958).
103. K. Yamada, J. Mol. Spectrosc. 79, 323 (1980).
104. W. H. Hocking, M. C. L. Gerry, and G. Winnewisser, Can. J. Phys. 53, 1869 (1975).
105. See EPAPS Document No. E-JCPSA6-120-303419 for focal point extrapolations of the core correlation energy corrections, as well as the post-CCSDT perturbative quadruples corrections, for reactions (1)-(12). A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
106. D. Feller, J. Chem. Phys. 98, 7059 (1993).
107. N. C. Handy, Y. Yamaguchi, and H. F. S. Schaefer, J. Chem. Phys. 84, 4481 (1986).
108. A. G. Ioannou, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 251, 52 (1996).
109. N. C. Handy and A. M. Lee, Chem. Phys. Lett. 252, 425 (1996).
110. E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921 (2003).
111. S. A. Perera and R. J. Bartlett, Chem. Phys. Lett. 216, 606 (1993).
112. K. Balasubramanian, Relativistic Effects in Chemistry: Part A, Theory and Techniques (Wiley, New York, 1997).
113. K. Balasubramanian, Relativistic Effects in Chemistry: Part B, Applications (Wiley, New York, 1997).
114. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
115. G. Tarczay, A. G. Császár, W. Klopper, and H. M. Quiney, Mol. Phys. 99, 1769 (2001).
116. ACES II is a program product of the Quantum Theory Project, University of Florida. J. F. Stanton, J. Gauss, J. D. Watts el al., Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
117. J. Kong, C. A. White, A. I. Krylov et al., J. Comput. Chem. 21, 1532 (2000).
118. T. Daniel Crawford, C. David Sherrill, Edward F. Valeev et al. PSI 3.2 (2003).
119. M. J. Frisch, G. W. Trucks, M. Head-Gordon et al., GAUSSTAN 94, Revision C, Gaussian Inc., Pittsburgh, PA, 1995.
120. J. L. Dunham, Phys. Rev. 41, 721 (1932).
121. G. Herzberg, Molecular Spectra and Molecular Structure: I. Spectra of Diatomic Molecules, 2nd ed. (Van Nostrand, New York, 1950).
122. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951).
123. I. M. Mills, in Molecular Spectroscopy. Modern Research, edited by K. N. Rao and C. W. Mathews (Academic, New York, 1972), Vol. 1, p. 115.
124. D. Papousek and M. R. Aliev, Molecular Vibrational-Rotational Spectra (Elsevier, Amsterdam, 1982).
125. J. K. G. Watson, in Vibrational Spectra and Structure, edited by J. R. Durig (Elsevier, Amsterdam, 1977), Vol. 6, p. 1.
126. W. D. Allen, Y. Yamaguchi, A. G. Császár, D. A. Clabo, Jr., R. B. Remington, and H. F. Schaefer, Chem. Phys. 145, 427 (1990).
127. D. A. Clabo, Jr., W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, Chem. Phys. 123, 187 (1988).
128. H. L. Woodcock, A. G. Császár, W. D. Allen, and H. F. Schaefer (unpublished).
129. G. Herzberg, Molecular Spectra and Molecular Structure, II. Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, Princeton, NJ, 1945).
130. 0 term which have been derived in our laboratory (unpublished).
131. S. Albert, K. K. Albert, M. Winnewisser, and B. P. Winnewisser, J. Mol. Struct. 599, 347 (2001).
132. K. Irikura and D. J. Frurip, Computational Thermochemistry (American Chemical Society, Washington DC, 1998).
133. N. D. K. Petraco, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 116, 10229 (2002).
134. G. Tarczay, A. G. Császár, W. Klopper, V. Szalay, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 110, 11971 (1999).
135. D. Feller, J. Chem. Phys. 111, 4373 (1999).
136. T. A. Ruden, T. Helgaker, P. Jorgensen, and J. Olsen, Chem. Phys. Lett. 371, 62 (2003).
137. J. Olsen, J. Chem. Phys. 113, 7140 (2000).
138. 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).
139. W. A. Shapley and G. B. Backsay, J. Phys. Chem. 103, 6624 (1999).
140. A. D. McLean, G. H. Loew, and D. S. Berkowitz, J. Mol. Spectrosc. 64, 184 (1977).
141. L. Farnell, R. H. Nobes, and L. Radom, J. Mol. Spectrosc. 93, 271 (1982).
142. N. C. Handy, C. W. Murray, and R. D. Amos, Philos. Mag. B 69, 755 (1994).
143. M. T. Nguyen, K. Pierloot, and L. G. Vanquickenborne, Chem. Phys. Lett. 181, 83 (1991).
144. A. P. Rendell, T. J. Lee, and R. Lindh, Chem. Phys. Lett. 194, 84 (1992).
145. K. Yamada, B. P. Winnewisser, and M. Winnewisser, J. Mol. Spectrosc. 56, 449 (1975).
146. P. R. Bunker, B. M. Landsberg, and B. P. Winnewisser, J. Mol. Spectrosc. 74, 9 (1979).
147. B. P. Winnewisser, M. Winnewisser, and C. W. Mathews, J. Mol. Spectrosc. 126, 460 (1987).
148. S. Albert, M. Winnewisser, and B. P. Winnewisser, Ber. Bunsenges. Phys. Chem. 101, 1165 (1997).
149. S. Albert, K. K. Albert, M. Winnewisser, and B. P. Winnewisser, Ber. Bunsenges. Phys. Chem. 102, 1428 (1998).