Critical points and reaction paths characterization on a potential energy hypersurface

Journal of Chemical Physics

Volumn 112, Issue 11, 2000, Pages 4923-4934

  Ramquet, Marie Noëlle ^a   Dive, Georges ^a   Dehareng, Dominique ^a  

^a UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000710070     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481046     Document Type: Article

References (39)

1. P. G. Mezey, Computational Theoretical Organic Chemistry, edited by I. G. Csizmadia and R. Daudel (Reidel, Dordrecht, 1981).
2. K. Müller, Angew. Chem. Int. Ed. Engl. 19, 1 (1980).
3. H. B. Schlegel, Ab Initio Methods in Quantum Chemistry-I, edited by K. P. Lawley (Wiley, New York, 1987).
4. P. G. Mezey, Theor. Chim. Acta. 54, 95 (1980).
5. P. G. Mezey, Theor. Chim. Acta 62, 133 (1982).
6. P. G. Mezey, Theor. Chim. Acta 67, 115 (1985).
7. P. G. Mezey Potential Energy Hypersurfaces (Elsevier, New York, 1987).
8. K. Fukui, Acc. Chem. Res. 14, 363 (1981).
9. J. W. McIver and A. J. Komornicki, J. Am. Chem. Soc. 94, 2625 (1972).
10. N. Quapp and D. Heidrich, Theor. Chim. Acta 66, 245 (1984).
11. J. Baker and P. M. W. Gill, J. Comput. Chem. 9, 465 (1988).
12. E. Bosch, M. Moreno, J. M. Lluch, and J. Bertrén, Chem. Phys. Lett. 160, 543 (1989).
13. H. B. Schlegel, J. Chem. Soc., Faraday Trans. 90, 1569 (1994).
14. P. Valtazanos and K. Ruedenberg, Theor. Chim. Acta 69, 281 (1986).
15. T. Taketsugu, N. Tajima, and K. Hirao, J. Chem. Phys. 105, 1933 (1996).
16. M. Born, J. R. Oppenheimer, Ann. Phys. (Leipzig) 84, 457 (1927).
17. M. Minoux, Programmation Mathématique (Tomes 1&2) (Dunod, 1983).
18. H. B. Schlegel, Theor. Chim. Acta 83, 15 (1992).
19. 4)))/1.1007531417E11.
20. K. Fukui, J. Phys. Chem. 74, 4161 (1970).
21. C. Gonzales and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989).
22. M. Page, C. Doubleday, and J. W. McIver, J. Chem. Phys. 93, 5634 (1990).
23. P. G. Mezey, J. Am. Chem. Soc. 112, 3791 (1990).
24. R. Daudel, G. Leroy, D. Peeters, and M. Sana, Quantum Chemistry (Wiley, New York, 1983).
25. D. Zeroka, J. O. Jensen, and A. C. Samuels, J. Phys. Chem. A 102, 6571 (1998).
26. L. Pontriaguine, Equations Différentielles Ordinaires (Collection de Moscou, Mir, 1969).
27. R. G. Pearson, Acc. Chem. Res. 4, 152 (1971).
28. P. G. Mezey, Int. J. Quantum Chem. 38, 699 (1990).
29. P. G. Mezey, Can. J. Chem. 70, 343 (1992).
30. P. G. Mezey, J. Phys. Chem. 99, 4947 (1995).
31. P. G. Mezey, J. Math. Chem. 18, 133 (1995).
32. S. M. Colwell, Mol. Phys. 51, 1217 (1984).
33. F. Raaii and M. Gordon, J. Phys. Chem. A 102, 4666 (1998).
34. W. A. Kraus and A. E. De Pristo, Theor. Chim. Acta 69, 309 (1986).
35. 2, sin(Arg(x,y) - π/4))×[2,3].
36. x - 0.195175,y)/300.
37. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. 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, and J. A. Pople, GAUSSIAN 94, Revision D.4, Gaussian Inc., Pittsburgh, PA, 1996.
38. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
39. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Shleyer, J. Comput. Chem. 4, 294 (1983).