A second-order saddle point in the reaction coordinate for the isomerization of the nh5 complex: Ab initio calculations

Russian Journal of Physical Chemistry A

Volumn 78, Issue 9, 2004, Pages 1494-1498

  Minyaev, R M ^a   Getmanskii, I V ^a   Quapp, W ^b  

^a SOUTHERN FEDERAL UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL REACTION; COMPLEX FORMATION; DECOMPOSITION; ENERGY; ISOMERIZATION; MOLECULE; PREDICTION; REACTION ANALYSIS; SURFACE PROPERTY;

EID: 7044260646     PISSN: 00360244     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (29)

1. G. A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer, Berlin, 1991).
2. C. L. Perrin and J. B. Nielsen, Annu. Rev. Phys. Chem. 48, 511 (1997).
3. P. Hobza, H. L. Selzle, and E. W. Schlag, Chem. Rev. 94, 1767 (1994).
4. S. Scheiner, Acc. Chem. Res. 27, 402 (1994).
5. M. S. Gordon and J. H. Jensen, Acc. Chem. Res. 29, 536 (1996).
6. Principles of Molecular Recognition, Ed. by A. D. Buckingham, A. C. Legon, and S. M. Roberts (Blackie Academic and Professional, London, 1993), pp. 16-42.
7. J. Sadlej, S. M. Cybulski, and M. M. Szczesniak, J. Phys. Chem. 100, 10875 (1996).
8. R. M. Minyaev, Int. J. Quantum Chem. 4, 105 (1994).
9. R. M. Minyaev and D. J. Wales, J. Chem. Soc., Faraday Trans. 90, 1831 (1994).
10. K. Fukui, Acc. Chem. Res. 14, 363 (1981).
11. W. Quapp and D. Heidrich, Theor. Chim. Acta 66, 245 (1984).
12. R. M. Minyaev, Usp. Khim. 63, 883 (1994).
13. D. A. Hrovat and W. T. Borden, J. Am. Chem. Soc. 114, 5879 (1992).
14. W. Quapp, J. Theor. Comput. Chem. (in press).
15. L. J. Shaad and J. Hu, J. Am. Chem. Soc. 120, 1571 (1998).
16. D. Heidrich and W. Quapp, Theor. Chim. Acta 70, 89 (1986).
17. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 98, Revision A9 (Gaussian, Pittsburgh PA, 1998).
18. R. Cammi, R. Bonaccorsi, and J. Tomasi, Theor. Chim. Acta 68, 271 (1985).
19. F. B. V. Duijnevelt, J. G. C. M. V. Duijneveld-Van De Rijdt, and J. H. V. Lenthe, Chem. Rev. 94, 1873 (1994).
20. F. F. Muguet and G. W. Robinson, J. Chem. Phys. 102, 3643 (1995).
21. G. Lendvay and I. Maer, Chem. Phys. Lett. 297, 365 (1998).
22. S. Simon, M. Duran, and J. J. Dannenberg, J. Chem. Phys. 105, 11024 (1997) (see references therein).
23. D. B. Cook, T. L. Sordo, and J. A. Sordo, J. Chem. Soc., Chem. Commun., 185 (1990).
24. V. Spirko, J. Mol. Spectrosc. 101, 30 (1983).
25. Yu. V. Zefirov and P. M. Zorkii, Russ. Chem. Rev. 64, 446 (1995).
26. P. Hobza and R. Zahradnik, Chem. Rev. 88, 871 (1988).
27. P. F. Bernath, Spectra of Atoms and Molecules (Oxford Univ. Press, New York, 1995).
28. R. Pearson, Theor. Chim. Acta 16, 107 (1970).
29. R. Pearson, Symmetry Rules for Chemical Reactions, (Wiley, New York, 1976; Mir, Moscow, 1979).