Ab initio global potential-energy surface for H 5 + → H 3 + + H 2

Journal of Chemical Physics

Volumn 122, Issue 22, 2005, Pages

  Xie, Zhen ^a   Braams, Bastiaan J ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION ENERGY; PERMUTATIONAL SYMMETRY; POTENTIAL ENERGY SURFACE (PES); QUANTUM ZERO POINT STATE;

DIFFUSION; DISSOCIATION; HYDROGEN; MONTE CARLO METHODS; POSITIVE IONS; QUANTUM THEORY;

POTENTIAL ENERGY;

EID: 20544469622     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1927529     Document Type: Article

References (29)

1. D. Gerlich, E. Herbst, and E. Roueff, Planet. Space Sci. 50, 1275 (2002).
2. Y. Yamaguchi, J. F. Gaw, R. B. Remington, and H. F. Schaefer III, J. Chem. Phys. 86, 5072 (1987).
3. R. Prosmiti, A. A. Buchachenko, P. Villarreal, and G. Delgado-Barrio, Theor. Chem. Acc. 106, 426 (2001).
4. G. Moyano and M. Collins, J. Chem. Phys. 119, 5510 (2003).
5. R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, J. Phys. Chem. A 107, 4768 (2003).
6. H. Müller and W. Kutzelnigg, Phys. Chem. Chem. Phys. 2, 2061 (2000).
7. A. Brown, B. Braams, K. Christoffel, Z. Jin, and J. Bowman, J. Chem. Phys. 119, 8790 (2003).
8. A. McCoy, B. Braams, A. Brown, X. Huang, Z. Jin, and J. Bowman, J. Phys. Chem. A 108, 4991 (2004).
9. X. Huang, B. Braams, S. Carter, and J. Bowman, J. Am. Chem. Soc. 126, 5042 (2004).
10. X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005).
11. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.6, a package of ab initio programs, 2003
12. see http://www.molpro.net
13. J. Murrell, S. Carter, S. Farantos, P. Huxley, and A. Varandas, Molecular Potential Energy Functions (Wiley, New York, 1984).
14. S. Foster, A. Mckellar, I. Peterkin, J. Watson, F. Pan, M. Crofton, R. Altman, and T. Oka, J. Chem. Phys. 84, 91 (1986).
15. R. Rohse, W. Kutzelnigg, R. Jaquet, and W. Klopper, J. Chem. Phys. 101, 2231 (1994).
16. W. Kolos and L. Wolniewicz, J. Chem. Phys. 49, 404 (1968).
17. K. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
18. Y. Yamaguchi, J. Gaw, and H. Schaefer, J. Chem. Phys. 78, 4074 (1983).
19. I. Stich, D. Marx, M. Parrinello, and K. Terakura, J. Chem. Phys. 107, 9482 (1997).
20. E. Ignacio and S. Yamabe, Chem. Phys. Lett. 287, 563 (1998).
21. M. Barbatti, G. Jalbert, and M. Nascimento, J. Chem. Phys. 113, 4230 (2000).
22. M. Elford, J. Chem. Phys. 79, 5951 (1983).
23. R. Beuhler, S. Ehrenson, and L. Friedman, J. Chem. Phys. 79, 5982 (1983).
24. K. Hiraoka, J. Chem. Phys. 87, 4048 (1987).
25. K. Hiraoka and T. Mori, J. Chem. Phys. 91, 4821 (1989).
26. T. Pang, Chem. Phys. Lett. 228, 555 (1994).
27. W. Kolos and L. Wolniewicz, J. Chem. Phys. 46, 1426 (1967).
28. L. Wolniewicz, I. Simbotin, and A. Dalgarno, Astrophys. J., Suppl. Ser. 115, 293 (1998).
29. J. M. Bowman, B. Gazdy, P. Schafer, and M. C. Heaven, J. Phys. Chem. 94, 2226 (1990).