Ab initio and density functional study of the Jahn-Teller distortion in the silane radical cation

Chemical Physics Letters

Volumn 262, Issue 6, 1996, Pages 782-788

  De Proft, Frank ^a   Geerlings, Paul ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030606184     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(96)01152-9     Document Type: Article

References (29)

1. [1] H.A. Jahn and E. Teller, Phys. Rev. 49 (1936) 874.
2. [2] H.A. Jahn and E. Teller, Proc. R. Soc. A 161 (1937) 220.
3. [3] R. Englman, The Jahn-Teller effect in molecules and crystals (Wiley, London, 1972).
4. [4] L.B. Knight, Jr., J. Steadman, D. Feller and E.R. Davidson, J. Am. Chem. Soc. 106 (1984) 3700.
5. [5] J.A. Pople and L.A. Curtiss, J. Phys. Chem. 91 (1987) 155.
6. [6] R.J. Boyd, K. Valenta and P.D. Fricker, J. Chem. Phys. 94 (1991) 8083.
7. [7] M.S. Gordon, Chem. Phys. Lett. 59 (1978) 410.
8. [8] D. Power, P. Brint and T. Spalding, J. Mol. Struct. 108 (1984) 81.
9. [9] R. Caballol, J.A. Catala and J.M. Problet, Chem. Phys. Lett. 130 (1986) 278.
10. [10] R.F. Frey and E.R. Davidson, J. Chem. Phys. 89 (1988) 4227.
11. [11] T. Kudo and S. Nagase, Chem. Phys. 122 (1988) 233.
12. [12] E.W. Ignacio and H.B. Schlegel, J. Phys. Chem. 94 (1990) 7439.
13. [13] P. Geerlings, F. De Proft and W. Langenaeker, in: Density functional methods: applications in chemistry and materials science, ed. M. Springborg (Wiley, New York, 1996), in press.
14. [14] T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007.
15. [15] 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, 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 and J.A. Pople, GAUSSIAN 94 Revision B.3 (Gaussian, Inc., Pittsburgh, 1995).
16. [16] C. Møller and M.S. Plesset, Phys. Rev. 46 (1934) 618.
17. [17] J.A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
18. [18] K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479.
19. [19] J.C. Slater, Phys. Rev. 81 (1951) 385.
20. [20] S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58 (1980) 1200.
21. [21] A.D. Becke, Phys. Rev. A 38 (1988) 3098
22. [22] J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
23. [23] C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
24. [24] J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1992) 13244.
25. [25] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
26. [26] J. Harris, Phys. Rev. A 29 (1984) 1648.
27. [27] W. Kohn and L.J. Sham, Phys. Rev. 140 1133 (1965).
28. [28] F. De Proft, J.M.L. Martin and P. Geerlings, Chem. Phys. Lett. 256 (1996) 400.
29. [29] L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, J. Chem. Phys. 94 (1991) 7221.