Density functional potential-energy hypersurface and reactivity indices in the isomerization of X3H+ (X = O, S, Se, Te)

Journal of the Chemical Society - Faraday Transactions

Volumn 93, Issue 18, 1997, Pages 3309-3312

  Mineva, Tzonka ^a   Russo, Nino ^a   Sicilia, Emilia ^a   Toscano, Marirosa ^a  

^a UNIVERSITY OF CALABRIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748619222     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a608561j     Document Type: Article

References (34)

1. J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee and H. F. Schaefer, J. Chem. Phys., 1986, 85, 963.
2. G. E. Quelch, H. F. Schaefer III and C. J. Marsden, J. Am. Chem. Soc., 1990, 112, 8719.
3. J. Rubio, N. Russo and M. Toscano, J. Chem. Soc., Faraday Trans., 1996, 92, 2681.
4. D. R. Salahub, S. H. Lamson and R. P. Messner, Chem. Phys. Lett., 1982, 85, 430.
5. M. Morin, A. E. Foti and D. R. Salahub, Can. J. Chem., 1985, 63, 1982.
6. K. Balasubramanian, Chem. Rev., 1990, 93, 90.
7. M. L. Mandich, W. D. Reents Jr. and V. E. Bondybey, in Atomic and Molecular Clusters, ed. R. Bernstein, Elsevier, Amsterdam, 1990.
8. K. Balasubramanian and D. Dai, J. Chem. Phys., 1993, 99, 5239.
9. K. B. Mathisen, O. Gropen, P. N. Skacke, U. Wahlgren, Acta Chem. Scand. Ser. A, 1983, 37, 817.
10. C. Meredith, G. E. Quelch and H. F. Schaefer III, J. Am. Chem. Soc., 1991, 113, 1187.
11. C. W. Murray, N. C. Handy and R. D. Amos, J. Chem. Phys., 1993, 98, 7145.
12. J. Rubio, N. Russo and E. Sicilia, Int. J. Quantum Chem., 1997, 61, 415.
13. G. A. Olah, N. Yoneda and D. J. Parker, J. Am. Chem. Soc., 1976, 98, 5216.
14. R. G. Parr, R. A. Donnely, M. Levy and W. E. Palke, J. Chem. Phys., 1978, 69, 4431.
15. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, NY, 1989.
16. J. L. Gazquez, in Structure and Bonding, ed. K. Sen, Springer, Berlin, 1993, vol. 80, p. 27.
17. D. F. Shanno, Math. Comput., 1970, 24, 647 and references therein.
18. Y. Abashkin and N. Russo, J. Chem. Phys., 1994, 100, 4477.
19. A. St-Amant, PhD Thesis, 1992;
20. D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant and J. Ushio, in Density Functional Methods in Chemistry, ed. J. Labanowsky and J. Andzelm, Springer, New York, 1991, pp. 77-100.
21. A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
22. J. P. Perdew and Y. Wang, Phys. Rev. B, 1986, 33, 8800.
23. GAUSSIAN 90, M. J. Frish, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. A. Robb. J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1990.
24. N. Godbout, D. R. Salahub, J. Andzelm and E. Wimmer, Can. J. Chem., 1992, 70, 560.
25. M. H. Cohen, M. V. Ganduglia-Pirovano and J. Kudrnovsky, J. Chem. Phys., 1995, 103, 3543.
26. R. T. Sanderson, in Chemical bonds and bond energy, Academic Press, New York, 2nd edn., 1976.
27. N. Neshev and T. Mineva, in Metal-Ligand Interactions: Structure and Reactivity, ed. N. Russo and D. R. Salahub, Kluwer, Dordrecht, 1995, p. 361.
28. R. G. Pearson, Coord. Chem. Rev., 1990, 100, 403.
29. T. K. Ghanthy and S. K. Ghosh, J. Phys. Chem., 1996, 100, 12295.
30. A. Tachibana, S. Kawauchi, K. Nakamura and H. Inaba, Int. J. Quantum Chem., 1996, 57, 673.
31. R. F. Nalewajski, in Structure and Bonding, ed. K. Sen, Springer, Berlin, 1993, vol. 80, p. 115.
32. R. G. Parr and P. K. Chattaraj, J. Am. Chem. Soc., 1991, 113, 1854.
33. A. K. Chandra, J. Mol. Struct. (THEOCHEM), 1994, 312, 297.
34. T. Kara and S. Scheiner, J. Phys. Chem., 1995, 99, 8121.