Anharmonic force field, vibrational energies, and barrier to inversion of SiH-3

Journal of Chemical Physics

Volumn 112, Issue 9, 2000, Pages 4053-4063

  Aarset, Kirsten ^a,g   Császár, Attila G ^a   Sibert III, Edwin L ^b   Allen, Wesley D ^c   Schaefer III, Henry F ^c   Klopper, Wim ^d,e   Noga, Jozef ^f  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

^c UNIVERSITY OF GEORGIA   (United States)

^d UNIVERSITY OF OSLO   (Norway)

^e UTRECHT UNIVERSITY   (Netherlands)

^f INSTITUTE OF CHEMISTRY   (Slovakia)

^g OSLO METROPOLITAN UNIVERSITY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000314415     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481596     Document Type: Article

References (136)

1. W. Kutzelnigg, Angew. Chem. Int. Ed. Engl. 23, 272 (1984).
2. (a) B. T. Colegrove and H. F. Schaefer III, J. Phys. Chem. 94, 5593 (1990);
3. (b) M. Bogey, H. Bolvin, C. Demuynck, and J. L. Destombes, Phys. Rev. Lett. 66, 413 (1991);
4. (c) R. S. Grev and H. F. Schaefer III, J. Chem. Phys. 97, 7990 (1992);
5. (d) M. Bogey, H. Bolvin, M. Cordonnier, C. Demuynck, J. L. Destombes, and A. G. Császár, ibid. 100, 8614 (1994).
6. L. E. Gusel'nikov and N. S. Nametkin, Chem. Rev. 79, 5311 (1979).
7. Y. Cao, J.-H. Choi, B.-M. Haas, M. S. Johnson, and M. Okumura, J. Phys. Chem. 97, 5215 (1993).
8. (a) R. S. Grev and H. F. Schaefer III, J. Chem. Phys. 80, 3552 (1984);
9. (b) D. L. Michalopoulos, M. E. Geusic, P. R. R. Langridge-Smith, and R. E. Smalley, ibid. 80, 3556 (1984);
10. (c) I. M. B. Nielsen, W. D. Allen, A. G. Császár, and H. F. Schaefer III, ibid. 107, 1195 (1997), and references therein.
11. (a) H. F. Schaefer III, Acc. Chem. Res. 15, 283 (1982);
12. (b) T. L. Allen, A. C. Scheiner, Y. Yamaguchi, and H. F. Schaefer III, J. Am. Chem. Soc. 108, 7579 (1986);
13. (c) C. J. Marsden, G. E. Quelch, and H. F. Schaefer III, ibid. 114, 6802 (1992);
14. (d) B. J. DeLeeuw, R. S. Grev, and H. F. Schaefer III, J. Chem. Educ. 69, 441 (1992);
15. (e) C. D. Sherrill, C. G. Brandow, W. D. Allen, and H. F. Schaefer III, J. Am. Chem. Soc. 118, 7158 (1996).
16. (a) J. M. Jasinski and S. M. Gates, Ace. Chem. Res. 24, 9 (1991);
17. (b) G. Maier, H. Pacl, H. P. Reisenauer, A. Meudt, and R. Janoschek, J. Am. Chem. Soc. 117, 12712 (1995).
18. (a) I. S. Bell, H.-B. Qian, P. A. Hamilton, and P. B. Davies, J. Chem. Phys. 107, 8311 (1997);
19. (b) S. Bailleux, M. Bogey, C. Demuynck, J.-L. Destombes, and A. G. Császár, ibid. 107, 8317 (1997).
20. A. G. Császár, J. Phys. Chem. A 101, 201 (1997).
21. P. B. Davies (personal communication).
22. P. P. Gaspar, in Reactive Intermediates, edited by M. Jones Jr. and R. A. Moss (Wiley, New York, 1981), Vol. 2, pp. 335-385.
23. J. Erwin, M. A. Ring, and H. E. O'Neal, Int. J. Chem. Kinet. 17, 1067 (1985).
24. P. B. Davies and D. M. Smith, J. Chem. Phys. 100, 6166 (1994).
25. P. Potzinger and F. W. Lampe, J. Phys. Chem. 73, 3912 (1969).
26. D. M. Smith, P. M. Martineau, and P. B. Davies, J. Chem. Phys. 96, 1741 (1992).
27. H. Bürger and R. Eujen, Z. Naturforsch. B 29, 647 (1974).
28. M. R. Nimlos and G. B. Ellison, J. Am. Chem. Soc. 108, 6522 (1986).
29. K. J. Reed and J. I. Brauman, J. Chem. Phys. 61, 4830 (1974).
30. J. D. Payzant, K. Tanaka, L. D. Betowski, and D. K. Bohme, J. Am. Chem. Soc. 98, 894 (1976).
31. D. J. Hajdasz and R. R. Squires, J. Am. Chem. Soc. 108, 3139 (1986).
32. H. Ebinghaus, K. Kraus, W. Müller-Daysing, and H. Neuert, Z. Naturforsch. A 19, 732 (1964).
33. H. Bürger, R. Eujen, and H. C. Marsmann, Z. Naturforsch. B 29, 149 (1974).
34. C. Yamada and E. Hirota, Phys. Rev. Lett. 56, 923 (1986).
35. J. C. Sheldon, J. H. Bowie, C. H. DePuy, and R. Damrauer, J. Am. Chem. Soc. 108, 6794 (1986).
36. F. Keil and R. Ahlrichs, Chem. Phys. 8, 384 (1975).
37. J. Kalcher, Chem. Phys. 118, 273 (1987).
38. J. V. Ortiz, J. Am. Chem. Soc. 109, 5072 (1987).
39. G. W. Spitznagel, T. Clark, P. v. R. Schleyer, and W. J. Hehre, J. Comput. Chem. 8, 1109 (1987).
40. M. Shen, Y. Xie, and H. F. Schaefer III, J. Chem. Phys. 93, 8098 (1990).
41. M. Shen, Y. Xie, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 94, 8112 (1991).
42. M. Shen and H. F. Schaefer III, Mol. Phys. 76, 467 (1992).
43. R. A. Eades and D. A. Dixon, J. Chem. Phys. 72, 3309 (1980).
44. A. C. Hopkinson and M. H. Lien, Tetrahedron 37, 11105 (1981).
45. M. S. Gordon, L. P. Davis, L. W. Burggraf, and R. Damrauer, J. Am. Chem. Soc. 108, 7889 (1986).
46. A. C. Hopkinson and M. H. Lien, J. Org. Chem. 46, 998 (1981).
47. M. S. Gordon, P. Boudjouk, and F. Anwari, J. Am. Chem. Soc. 105, 4972 (1983).
48. U. Brandemark and P. E. M. Siegbahn, Theor. Chim. Acta 66, 233 (1984).
49. (a) J. C. Sheldon, R. N. Hayes, and J. H. Bowie, J. Am. Chem. Soc. 106, 7711 (1984);
50. (b) F. Bernardi, A. Bottoni, M. Olivucci, and G. Tonachini, J. Mol. Struct. 133, 243 (1985).
51. A. G. Császár, Anharmonic Molecular Force Fields, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998), pp. 13-30.
52. CCSD[T] is a more recent abbreviation for CCSD+T(CCSD) suggested in M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
53. (a) DIRCCR12-95, J. Noga and W. Klopper. Bratislava and Zürich. 1995;
54. (b) W. Klopper and J. Noga, J. Chem. Phys. 103, 6127 (1995).
55. (a) W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985);
56. (b) W. Klopper, r12-Dependent Wave Functions, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester. 1998);
57. (c) J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
58. V. Bakken, T. Helgaker, W. Klopper, and K. Ruud, Mol. Phys. 96, 653 (1999).
59. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
60. (a) T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989);
61. (b) D. E. Woon and T. H. Dunning, Jr., ibid. 98, 1358 (1993); 100, 2975 (1994);
62. (b) D. E. Woon and T. H. Dunning, Jr., ibid. 98, 1358 (1993); 100, 2975 (1994);
63. 103, 4572 (1995);
64. (c) R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
65. The (d)-(aug)-cc-p(C)VXZ basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, 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, 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.
66. W. D. Allen and A. G. Császár, J. Chem. Phys. 98, 2983 (1993).
67. (a) J. K. G. Watson, J. Mol. Spectrosc. 41, 229 (1972);
68. (b) X.-F. Zhou and P. Pulay, J. Comput. Chem. 10, 935 (1989);
69. A. G. Császár, J. Phys. Chem. 96, 7898 (1992).
70. I. Henry and G. Amat, J. Mol. Spectrosc. 5, 319 (1960).
71. I. Henry and G. Amat, J. Mol. Spectrosc. 15, 168 (1965).
72. W. D. Allen and A. G. Császár (unpublished).
73. C. Lanczos. Applied Analysis (Prentice Hall, Englewood Cliffs, NJ, 1956).
74. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic, New York, 1972), Vol. 1, pp. 115-140.
75. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951).
76. D. Papoušek and M. R. Aliev, Molecular Rotarional-Vibrational Spectra (Elsevier, Amsterdam, 1982).
77. D. A. Clabo, Jr., W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III, Chem. Phys. 123, 187 (1988).
78. W. D. Allen, Y. Yamaguchi, A. G. Császár, D. A. Clabo, Jr., R. B. Remington, and H. F. Schaefer III, Chem. Phys. 145, 427 (1990).
79. I. M. Mills, in Specialist Periodical Reports, Theoretical Chemistry, edited by R. N. Dixon (The Chemical Society, London, 1974), Vol. 1.
80. A. G. Császár and I. M. Mills, Spectrochim. Acta 53A, 1101 (1996).
81. (a) INTDER95, W. D. Allen et al., a program which performs various vibrational analysis and higher-order nonlinear transformations among force field representations.
82. (b) W. D. Allen, A. G. Császár, V. Szalay, and I. M. Mills, Mol. Phys. 89, 1213 (1996).
83. A. Willetts, J. F. Gaw, W. H. Green Jr., and N. C. Handy, SPECTRO, Version 3.0, University Chemical Laboratory, Cambridge, UK, 1994.
84. I. M. Mills and A. G. Robiette, Mol. Phys. 56, 743 (1985).
85. Y. Pak, E. L. Sibert, and R. C. Woods, J. Chem. Phys. 107, 1717 (1997).
86. C. R. Quade, J. Chem. Phys. 64, 2783 (1976).
87. A. B. McCoy and E. L. Sibert, J. Chem. Phys. 95, 3476 (1991).
88. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).
89. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
90. H. M. Pickett, J. Chem. Phys. 56, 1715 (1972).
91. E. L. Sibert, Comput. Phys. Commun. 51, 149 (1988).
92. B. Simon, Int. J. Quantum Chem. 31, 3 (1982).
93. W. Caswell, Appl. Phys. 123, 153 (1979).
94. C. Bender and T. T. Wu, Phys. Rev. Lett. 21, 406 (1968).
95. PSI 2.0.8, C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer III, PSITECH Inc., Watkinsville, GA, 1994.
96. GAUSSIAN 94, Revision B.2, M. J. Frisch et al.
97. (a) C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951);
98. (b) W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986).
99. (a) J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980);
100. (a) J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980);
101. (c) K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).
102. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
103. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
104. (a) G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer III, J. Chem. Phys. 86, 2881 (1987);
105. (b) A. C. Schemer, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer III, ibid. 87, 5361 (1987).
106. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
107. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
108. (a) K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989);
109. (b) G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
110. N. C. Handy, P. J. Knowles, and K. Somasundram, Theor. Chim. Acta 68, 87 (1985).
111. C. Schmidt, M. Warken, and N. C. Handy, Chem. Phys. Lett. 211, 272 (1993).
112. Z. He and D. Cremer, Int. J. Quantum Chem. 59, 71 (1996).
113. G. Tarczay, A. G. Császár, W. Klopper, V. Szalay, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 110, 11971 (1999).
114. J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980).
115. H. A. Bent, Chem. Rev. 61, 275 (1961).
116. 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 Veken, and H. Oberhammer (Kluwer, Dordrecht, 1993), pp. 343-373.
117. A. G. Császár, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 108, 9751 (1998).
118. A. L. L. East and W. D. Allen, J. Chem. Phys. 99, 4638 (1993).
119. B. D. Wladkowski, W. D. Allen, and J. I. Brauman, J. Phys. Chem. 98, 13532 (1994).
120. D. Feller, J. Chem. Phys. 96, 6104 (1992); 98, 7059 (1993).
121. D. Feller, J. Chem. Phys. 96, 6104 (1992); 98, 7059 (1993).
122. (a) T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997);
123. (b) A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999).
124. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
125. A. G. Császár, J. Phys. Chem. 98, 8823 (1994).
126. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994).
127. A. G. Császár and W. D. Allen, J. Chem. Phys. 104, 2746 (1996).
128. J. M. L. Martin, Chem. Phys. Lett. 242, 343 (1995).
129. C. W. Bauschlicher, Jr. and S. R. Langhoff, J. Chem. Phys. 88, 2540 (1988).
130. K. Balasubramanian, Relativistic Effects in Chemistry, Part A: Theory and Techniques (Wiley, New York, 1997).
131. W. Klopper, J. Comput. Chem. 18, 20 (1997).
132. W. Kutzelnigg, E. Ottschofski, and R. Franke, J. Chem. Phys. 102, 1740 (1995).
133. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
134. E. Ottschofski and W. Kutzelnigg, J. Chem. Phys. 102, 1752 (1995).
135. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 84, 4481 (1986).
136. A. G. Császár, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, New York, 2000).