Molecular structures, vibrational spectra and rotational barriers of C2H6, Si2H6, SiGeH6 and Ge2H6 - Experiment and theory in harmony

Chemical Physics Letters

Volumn 264, Issue 3-4, 1997, Pages 441-448

  Urban, Jan ^a,b   Schreiner, Peter R ^c,e   Vacek, George ^d   Von Ragué Schleyer, Paul ^c   Huang, Joan Q ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b Physics and Informatics   (Slovakia)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^d Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^e UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031561571     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(96)01341-3     Document Type: Article

References (33)

1. [1] D. Dows and R. Hexter, J. Chem. Phys. 24 (1956) 1029.
2. [2] G.W. Bethke and M.K. Wilson, J. Chem. Phys. 26 (1957) 1107.
3. [3] A.P. Cox and R. Varma, J. Chem. Phys. 46 (1967) 2007.
4. [4] E.C. Thomas and V.W. Laurie, J. Chem. Phys. 50 (1969) 3512.
5. [5] B. Beagley and J.J. Monaghan, Trans. Faraday Soc. 66 (1970) 2745.
6. [6] B. Beagley, A.R. Conrad, J.M. Freeman, J.J. Monaghan, B.G. Norton and G.C. Halywell, J. Mol. Struct. 11 (1972) 371.
7. [7] K. Ohno, H. Matsuura, Y. Endo and E. Hirota, J. Mol. Spectrosc. 118 (1986) 1.
8. [8] S. Mohan, A.R. Prabakaran and F. Payami, J. Raman Spectrosc. 20 (1989) 119.
9. [9] H. Oberhammer, T. Lobreyer and W. Sundermeyer, J. Mol. Struct. 323 (1994) 125.
10. [10] R.S. Grev, H.F. Schaefer III and K.M. Baines, J. Am. Chem. Soc. 112 (1990) 9458.
11. [11] P.v.R. Schleyer, M. Kaupp, F. Hampel, M. Bremer and K. Mislow, J. Am. Chem. Soc. 114 (1992) 6791 and references cited therein.
12. [12] J. Leszczynski, J.Q. Huang, P.R. Schreiner, G. Vacek, J. Kapp, P.v.R. Schleyer and H.F. Schaefer III, Chem. Phys. Lett. 244 (1995) 252.
13. [13] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94 (Gaussian, Pittsburgh, PA, 1995).
14. [14] 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 (PSITECH, Watkinsville, GA 30677, 1994).
15. [15] C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
16. [16] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
17. [17] A.D. McLean and G.S. Chandler, J. Chem. Phys. 72 (1980) 5639.
18. [18] S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai and H. Tatewaki, Gaussian basis sets for molecular orbital calculations (Elsevier, Amsterdam, 1984).
19. [19] P. Saxe, D.J. Fox, H.F. Schaefer and N.C. Handy, J. Chem. Phys. 77 (1982) 5584.
20. [20] G.E. Scuseria, C.L. Janssen and H.F. Schaefer, J. Chem. Phys. 89 (1988) 7382 and references cited therein.
21. [21] G.E. Scuseria and T.J. Lee, J. Chem. Phys. 93 (1990) 5851 and references cited therein.
22. [22] K.G. Dyall, P.R. Taylor, K. Faegri and H. Partridge, J. Chem. Phys. 95 (1991) 2583.
23. [23] B.J. DeLeeuw, Y. Yamaguchi, G. Vacek and H.F. Schaefer, to be published. Contact George Vacek (vacek@scsc.ethz.ch) for an electronic copy of these basis sets.
24. [24] T.H. Dunning Jr. and P.J. Hay, in Modern theoretical chemistry, Vol. 3, ed. H.F. Schaefer III (Plenum Press, New York, 1977).
25. [25] H.B. Schlegel, J. Comput. Chem. 3 (1982) 314.
26. [26] E.R. Davidson, in: World of quantum chemistry, ed. R. Daudel and B. Pullman (Reidel, Dordrecht, 1974) p. 17.
27. [27] R.F.W. Bader, J.R. Cheeseman, K.E. Laidig, K.B. Wiberg and C. Breneman, J. Am. Chem. Soc. 112 (1990) 6530.
28. [28] J. Leszczynski and L. Goodman, J. Chem. Phys. 99 (1993) 4867.
29. [29] L.A. Curtiss, K. Raghavachari and J.A. Pople, J. Chem. Phys. 103 (1995) 4193.
30. [30] C.W. Bauschlicher and H. Partridge, J. Chem. Phys. 103 (1995) 1788.
31. [31] G. Herzberg, Molecular Spectra and Molecular Structure, Vol. III. Electronic Spectra and electronic Structure of Poly-atomic Molecules (Van Nostrand, New York, 1966).
32. [32] L.M. Sverdlov, M.A. Kovner and E.P. Krajnov, Kolebatelnyje spektry mnogoatomnych molekul (Nauka, Moscow, 1970).
33. [33] M.M. Szczesniak and G. Chalasinski, J. Mol. Struct. (Theochem.) 261 (1992) 37.