Effects of electron correlation on the vibrational force fields of conjugated π-electron systems: Comparison of the cyclobutadiene dication and benzene as examples of four- And six-membered rings

Journal of Molecular Structure

Volumn 376, Issue 1-3, 1996, Pages 317-323

  Torii, Hajime ^a   Tasumi, Mitsuo ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038876478     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/0022-2860(95)09072-X     Document Type: Article

References (20)

1. P.G. Szalay, A. Karpfen and H. Lischka, J. Chem. Phys., 87 (1987) 3530.
2. H. Guo and M. Karplus, J. Chem. Phys., 94 (1991) 3679.
3. H. Torii and M. Tasumi, J. Chem. Phys., 101 (1994) 4496.
4. S. Hirata, H. Yoshida, H. Torii and M. Tasumi, J. Chem. Phys., 103 (1995) 8955.
5. J.Y. Lee, O. Hahn, S.J. Lee, H.S. Choi, H. Shim, B.J. Mhin and K.S. Kim, J. Phys. Chem. 99 (1995) 1913.
6. H. Guo and M. Karplus, J. Chem. Phys., 89 (1988) 4235.
7. A.G. Ozkabak, L. Goodman and K.B. Wiberg, J. Chem. Phys., 92 (1990) 4115.
8. N.C. Handy, P.E. Maslen, R.D. Amos, J.S. Andrews, C.W. Murray and G.J. Laming, Chem. Phys. Lett., 197 (1992) 506.
9. L.J. Brenner, J. Senekowitsch and R.E. Wyatt, Chem. Phys. Lett., 215 (1993) 63.
10. P. Swiderek, G. Hohlneicher, S.A. Waluendes and M. Dupuis, J. Chem. Phys., 98 (1993) 974.
11. H. Torii and M. Tasumi, J. Mol. Struct. (Theochem), 334 (1995) 15.
12. L. Goodman, A.G. Ozkabak and S.N. Thakur, J. Phys. Chem., 95 (1991) 9044.
13. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, E.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, Gaussian, Inc., Pittsburgh, PA, 1992.
14. K. Krogh-Jespersen, P.v.R. Schleyer, J.A. Pople and D. Cremer, J. Am. Chem. Soc., 100 (1978) 4301.
15. B.A. Hess, Jr., C.S. Ewig and L.J. Schaad, J. Org. Chem., 50 (1985) 5869.
16. M. Bremer, P.v.R. Schleyer and U. Fleischer, J. Am. Chem. Soc., 111 (1989) 1147.
17. H. Torii and M. Tasumi, J. Mol. Struct., 352/353 (1995) 465.
18. M. Dupuis, A. Marquez, S. Chin and E. Hollauer, HONDO 8.4, IBM, Kingston, NY.
19. M. Dupuis, J. Rys and H.F. King, J. Chem. Phys., 65 (1976) 111; M. Dupuis, J.D. Watts, H.O. Villar and G.J.B. Hurst, Comput. Phys. Commun.. 52 (1989) 415.
20. M. Dupuis, J. Rys and H.F. King, J. Chem. Phys., 65 (1976) 111; M. Dupuis, J.D. Watts, H.O. Villar and G.J.B. Hurst, Comput. Phys. Commun.. 52 (1989) 415.