Anharmonic force fields and accurate thermochemistry of H2SiO, cis-HSiOH, and trans-HSiOH

Journal of Physical Chemistry A

Volumn 102, Issue 8, 1998, Pages 1394-1404

  Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; CONFORMATIONS; ELECTRON ENERGY LEVELS; INFRARED SPECTROSCOPY; POLARIZATION;

ANHARMONIC FORCE FIELDS; ISOMERS; SCHWARTZ EXTRAPOLATION; THERMOCHEMISTRY;

SILICON COMPOUNDS;

EID: 0032001597     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9731718     Document Type: Article

References (89)

1. Ismail, Z. K.; Hauge, R. H.; Fredin, L.; Kauffman, J. W.; Margrave, J. L. J. Chem. Phys. 1982, 77, 1617.
2. Withnall, R.; Andrews, L. J. Phys. Chem. 1985, 89, 3261.
3. Kudo, T.; Nagase, S. J. Phys. Chem. 1984, 88, 2833.
4. Bailleux, S.; Bogey, M.; Demuynck, C.; Destombes, J.-L.; Walters, A. J. Chem. Phys. 1994, 101, 2729.
5. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
6. Ma, B.; Schaefer, H. F., III J. Chem. Phys. 1994, 101, 2734.
7. Császár, A. Unpublished work quoted in ref 4.
8. Bogey, M.; Delcroix, B.; Walters, A.; Guillemin, J. C. J. Mol. Spectrosc. 1996, 175, 421.
9. Kudo, T.; Nagase, S. Chem. Phys. Lett. 1986, 128, 507.
10. Luke, B. T.; Pople, J. A.; Krogh-Jespersen, M.-B.; Apeloig, Y.; Karni, M.; Chandrasekhar, J.; Schleyer, P. v. R. J. Am. Chem. Soc. 1986, 108, 270.
11. Gordon, M. S.; Pederson, L. A. J. Phys. Chem. 1990, 94, 5527.
12. Sakai, S.; Gordon, M. S.; Jordan, K. D. J. Phys. Chem. 1988, 92, 7053.
13. Darling, C. L.; Schlegel, H. B. J. Chem. Phys. 1993, 97, 8207.
14. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
15. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
16. Ma, B.; Allinger, N. L.; Schaefer, H. F., III J. Chem. Phys. 1996, 105, 5731.
17. Kudo, T.; Nagase, K. J. Am. Chem. Soc. 1985, 107, 1186.
18. Kudo, T.; Hashimoto, F.; Gordon, M. S. J. Comput. Chem. 1996, 17, 1163 and references therein.
19. Goikhman, R.; Aizenberg, M.; Shimon, L. J. W.; Milstein, D. J. Am. Chem. Soc. 1996, 118, 10894.
20. The Chemistry of Organic Silicon Compounds; Patai, S.; Rappoport, Z. Eds.; Wiley: New York, 1989; especially Apeloig, Y.; ibid.
21. The Chemistry of Organic Silicon Compounds; Patai, S.; Rappoport, Z. Eds.; Wiley: New York, 1989; especially Apeloig, Y.; ibid.
22. Ferguson, E. E.; Fahey, D. W.; Fehsenfeld, F. C.; Albritton, D. L. Planet. Space Sci. 1975, 23, 1621.
23. Turner, J. L.; Dalgamo, A. Astrophys. J. 1977, 213, 386.
24. Kushner, M. J. J. Appl. Phys. 1993, 74, 6538.
25. Zachariah, M. R.; Chin, D.; Semerjian, H. G.; Katz, J. L. Combust. Flame 1989, 78, 287 and references therein.
26. Martin J. M. L.; Lee T. J.; Taylor P. R.; François J. P. J. Chem. Phys. 1995, 103, 2589.
27. Martin, J. M. L. J. Chem. Phys., in press.
28. Werner, H.-J.; Knowles, P. J. MOLPRO 96.4, a package of ab initio programs, with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Deegan, M. J. O.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; 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.; Cooper, D. L.
29. Without the tripu patch, all open-shell CCSD(T) energies in cases with more than one doubly occupied orbital in any given irreducible representation are in error. The scfpr0 patch is required to permit sufficiently tight SCF convergence criteria to guarantee an accuracy of 12 decimal places in the CCSD and CCSD(T) energies.
30. Hampel, C.; Peterson, K. A.; Werner, H. J. Chem. Phys. Lett. 1992, 190, 1.
31. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
32. Lee, T. J.; Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, The Netherlands, 1995.
33. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. Symp. 1989, 23, 199.
34. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
35. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358
36. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
37. Martin, J. M. L.; Uzan, O. Chem. Phys. Lett. 1998, 282, 19.
38. Martin, J. M. L.; Taylor, P. R. Chem. Phys. Lett. 1994, 225, 473.
39. Martin, J. M. L. Chem. Phys. Lett. 1995, 242, 343.
40. Cai, Z. L.; Martin, J. M. L.; François, J. P.; Gijbels, R. Chem. Phys. Lett. 1996, 252, 398.
41. Allen, W. D. INTDER, a general coordinate transformation program.
42. Papousek, D.; Aliev, M. R. Molecular Vibrational-Rotational Spectra; Elsevier: Amsterdam, 1982 and references therein. For the treatment of centrifugal distortion, see also: Watson, J. K. G. In Vibrational Spectra and Structure: A Series of Advances; Durig, J. R., Ed.; Elsevier: Amsterdam, 1977.
43. Papousek, D.; Aliev, M. R. Molecular Vibrational-Rotational Spectra; Elsevier: Amsterdam, 1982 and references therein. For the treatment of centrifugal distortion, see also: Watson, J. K. G. In Vibrational Spectra and Structure: A Series of Advances; Durig, J. R., Ed.; Elsevier: Amsterdam, 1977.
44. Gaw, J. F.; Willetts, A.; Green, W. H.; Handy, N. C. SPECTRO, version 3.0; 1996 modifications by Martin, J. M. L.
45. Gaw, J. F.; Willetts, A.; Green, W. H.; Handy, N. C. In Advances in Molecular Vibrations and Collision Dynamics; Bowman, J. M., Ed.; JAI Press: Greenwich, CT, 1990.
46. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. See also: Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623 for the slightly modified parameters commonly used.
47. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. See also: Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623 for the slightly modified parameters commonly used.
48. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
49. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
50. Handy, N. C. In Lecture Notes in Quantum Chemistry II (Roos, B. O., Ed.; Lecture Notes in Chemistry 64; (Springer: Berlin, 1994).
51. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94 Revision D.4; Gaussian, Inc.: Pittsburgh, 1995.
52. Martin, J. M. L.; El-Yazal, J.; François, J. P. Mol. Phys. 1995, 86, 1437.
53. De Proft, F.; Martin, J. M. L.; Geerlings, P. Chem. Phys. Lett. 1996, 250, 393.
54. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
55. For example: Aringer, B.; Jorgensen, U. G.; Langhoff, S. R. Astron. Astrophys. 1997, 323, 202. Martin-Pintado, J.; de Vicente, P.; Fuente, A. Astrophys. J. 1997, 482, L45. Wallin, B. K.; Watson, W. D. Astrophys. J. 1997, 481, 832 and references therein.
56. For example: Aringer, B.; Jorgensen, U. G.; Langhoff, S. R. Astron. Astrophys. 1997, 323, 202. Martin-Pintado, J.; de Vicente, P.; Fuente, A. Astrophys. J. 1997, 482, L45. Wallin, B. K.; Watson, W. D. Astrophys. J. 1997, 481, 832 and references therein.
57. For example: Aringer, B.; Jorgensen, U. G.; Langhoff, S. R. Astron. Astrophys. 1997, 323, 202. Martin-Pintado, J.; de Vicente, P.; Fuente, A. Astrophys. J. 1997, 482, L45. Wallin, B. K.; Watson, W. D. Astrophys. J. 1997, 481, 832 and references therein.
58. For example: Langhoff, S. R.; Bauschlicher, C. W., Jr. Chem. Phys. Lett. 1993, 211, 305 and references therein.
59. Martin, J. M. L. Chem. Phys. Lett. 1996, 259, 669.
60. Martin, J. M. L.; Lee, T. J.; Taylor, P. R. J. Mol. Spectrosc. 1993, 160, 105.
61. Martin, J. M. L. To be published.
62. Dateo, C. E.; Lee, T. J.; Schwenke, D. W. J. Chem. Phys. 1994, 101, 5853.
63. Dixon, D. A.; Gole, J. L. Chem. Phys. Lett. 1986, 125, 179.
64. Martin, J. M. L.; Taylor, P. R. J. Phys. Chem. 1996, 100, 6047.
65. Feller, D. J. Chem. Phys. 1992, 96, 6104.
66. Guo, Y.; Qin, Y.; Sorescu, D. C.; Thompson, D. L. J. Chem. Phys. 1996, 104, 4041.
67. Tachibana, A.; Fueno, H.; Koizumi, M.; Yamabe, T.; Fukui, K. J. Phys. Chem. 1988, 92, 935.
68. Hildenbrand, D. L.; Murad, E. J. Chem. Phys. 1974, 61, 1232.
69. Drowart, J.; Pattoret, A.; Smoes, S. Proc. Br. Ceram. Soc. 1967, 8, 67.
70. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
71. Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 93, 2537.
72. Grev, R. S.; Schaefer, H. F., III J. Chem. Phys. 1992, 97, 8389.
73. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Am. Chem. Soc. 1995, 117, 11299.
74. 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.
75. Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120. Melius, C. F.; In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer: Dordrecht, The Netherlands, 1990.
76. Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120. Melius, C. F.; In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer: Dordrecht, The Netherlands, 1990.
77. Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 99, 15285.
78. Møller, C.; Plesset, M. S. Phys. Rev 1934, 46, 618. For a review see: Bartlett, R. J. Annu. Rev. Phys. Chem. 1981, 32, 359.
79. Møller, C.; Plesset, M. S. Phys. Rev 1934, 46, 618. For a review see: Bartlett, R. J. Annu. Rev. Phys. Chem. 1981, 32, 359.
80. Martin, J. M. L.; Taylor, P. R. J. Chem. Phys. 1997, 106, 8620.
81. Hartman, J. R.; Famil-Ghiria, J.; Ring, M. A.; O'Neal, H. E. Combust. Flame 1987, 68, 43.
82. Gabriel, W.; Rosmus, P.; Yamashita, K.; Morokuma, K.; Palmieri, P.; Chem. Phys. 1993, 174, 45.
83. Berkowitz, J.; Greene, J. P.; Cho, H.; Ruščić, B. J. Chem. Phys. 1987, 86, 1235.
84. Bauschlicher, C. W., Jr.; Taylor, P. R. J. Chem. Phys. 1988, 86, 1420.
85. Kuchitsu, K. In Accurate Molecular Structures; Domenicano, A., Hargittai, I. Eds.; Oxford University Press: Oxford, 1992.
86. Truhlar, D. G.; Isaacson, A. D. J. Chem. Phys. 1991, 94, 357 and references therein.
87. Srinivas, R.; Bohme, D. K.; Schwarz, H. J. Phys. Chem. 1991, 95, 9837.
88. Hrusak, J.; Bohme, D. K.; Wlodek, S.; Schwarz, H. J. Phys. Chem. 1992, 96, 5355.
89. Kapp, J.; Remko, M.; von Ragué Schleyer, P. J. Am. Chem. Soc. 1996, 118, 5745.