Topological characterization of the isomerization mechanisms in XNO (X=H, Cl)

Chemical Physics Letters

Volumn 292, Issue 1-2, 1998, Pages 35-45

  Krokidis, X ^a   Silvi, B ^a   Alikhani, M E ^b  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032584431     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)00650-2     Document Type: Article

References (35)

1. R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Oxford Univ. Press, Oxford, 1990.
2. Cao W.L., Gatti C., MacDougall P.J., Bader R.F.W. Chem. Phys. Lett. 141:1987;380.
3. Bader R.F.W., Anderson S.G., Duke A.J. J. Am. Chem. Soc. 101:1979;1389.
4. Bachrach S.M. J. Am. Chem. Soc. 108:1986;6406.
5. Tal Y., Bader R.F.W., Nguyen-Dang T.T., Ojha M., Anderson S.G. J. Chem. Phys. 74:1981;5162.
6. Bader R.F.W., Nguyen-Dang T.T., Tal Y. Rep. Prog. Phys. 44:1981;893.
7. Cioslowski J. J. Phys. Chem. 94:1990;5496.
8. Hunter G. Int. J. Quant. Chem. 29:1986;197.
9. Luken W.L., Culberson J.C. Int. J. Quant. Chem. 16:1982;265.
10. Becke A.D., Edgecombe K.E. J. Chem. Phys. 92:1990;5397.
11. Gillespie R.G., Robinson E.A. Angew. Chem. Int. Ed. Engl. 35:1996;495.
12. Savin A., Jepsen O., Flad J., Andersen O.K., Preuss H., von Schnering H.G. Angew. Chem. Int. Ed. Engl. 31:1992;187.
13. Silvi B., Savin A. Nature. 371:1994;683.
14. Savin A., Nesper R., Wengert S., Fässler T.F. Angew. Chem. Int. Ed. Engl. 36:1992;1809.
15. Krokidis X., Noury S., Silvi B. J. Phys. Chem. A. 101:1997;7277.
16. Savin A., Becke A.D., Flad J., Nesper R., Preuss H., von Schnering H.G. Angew. Chem. Int. Ed. Engl. 30:1991;409.
17. von Weizsäcker C.F. Z. Phys. 96:1935;431.
18. Tal Y., Bader R.F.W. Int. J. Quant. Chem. S. 12:1978;153.
19. Savin A., Silvi B., Colonna F. Can. J. Chem. 74:1996;1088.
20. R. Thom, Stabilité Structurelle et Morphogénèse, Intereditions, Paris, 1972.
21. 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, Revision D.4, Gaussian, Pittsburgh, PA, 1995.
22. Becke A.D. J. Chem. Phys. 104:1996;1040.
23. Lee C., Yang Y., Parr R.G. Phys. Rev. B. 37:1988;785.
24. Miechlich B., Savin A., Stoll H., Preuss H. Chem. Phys. Lett. 157:1989;200.
25. Krishnan R., Binkley J.S., Seeger R., Pople J.A. J. Chem. Phys. 72:1980;650.
26. Gonzales C., Schlegel H.B. J. Chem. Phys. 90:1989;2154.
27. S. Noury, X. Krokidis, F. Fuster, B. Silvi, Topmod package, 1997.
28. Dalby W. J. Phys. 36:1958;1336.
29. Lee T.J. J. Chem. Phys. 99:1993;9783.
30. Meredith C., Davy R.D., Schaefer H.F. III. J. Chem. Phys. 93:1990;1215.
31. M.E. Alikhani, C.E. Dateo, T.J. Lee, J. Chem. Phys., 1998, in press.
32. Meredith C., Quelch G.E., Schaefer H.F. III. J. Chem. Phys. 96:1992;480.
33. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, 1948.
34. R. Gilmore, Catastrophe Theory for Scientists and Engineers, Dover, New York, 1981.
35. A.E.R. Woodcock, T. Poston, A geometrical Study of Elementary Catastrophes, Lecture Notes in Mathematics, Springer-Verlag, Berlin, 1974.