Interpolated potential energy surfaces and dynamics for atom exchange between H and H3+, and D and H3+

Journal of Chemical Physics

Volumn 121, Issue 24, 2004, Pages 12396-12401

  Moyano, Gloria E ^a   Pearson, David ^a   Collins, Michael A ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; COMPUTER SIMULATION; DEUTERIUM; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; SURFACE PROPERTIES;

DOUBLE EXCITATIONS; PERTURBATIVE TREATMENTS; POTENTIAL ENERGY SURFACES;

HYDROGEN;

EID: 22944472092     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1810479     Document Type: Article

References (28)

1. E. Herbst, Annu. Rev. Phys. Chem. 46, 27 (1995).
2. A. Dalgarno and S. Lepp, Astrophys. J. Lett. 287, L47 (1984).
3. N. G. Adams and D. Smith, Astrophys. J. Lett. 294, L63 (1985).
4. N. J. Kirchner, J. R. Gilbert, and M. T. Bowers, Chem. Phys. Lett. 106, 7 (1984).
5. N. J. Kirchner and M. T. Bowers, J. Chem. Phys. 86, 1301 (1987).
6. L. R. Wright and R. F. Borkman, J. Chem. Phys. 77, 1938 (1982).
7. R. D. Poshusta and D. F. Zetik, J. Chem. Phys. 58, 118 (1973).
8. P. Jungwirth and P. Carsky, Chem. Phys. Lett. 195, 371 (1992).
9. J. R. Álvarez-Collado, A. Aguado, and M. Paniagua, J. Chem. Phys. 102, 5725 (1995).
10. G. Jiang, H. Y. Wang, and Z. H. Zhu, Chem. Phys. Lett. 284, 267 (1998).
11. J. E. Pollard, L. K. Johnson, D. A. Lichtin, and R. B. Cohen, J. Chem. Phys. 95, 4877 (1991).
12. R. Farwig, Math. Comput. 46, 577 (1986);
13. R. Farwig, in Algorithms For Approximation, edited by J. C. Mason and M. G. Cox (Clarendon, Oxford, 1987), p. 194.
14. M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
15. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999).
16. K. C. Thompson and M. A. Collins, J. Chem. Soc., Faraday Trans. 93, 871 (1997).
17. M. A. Collins, Theor. Chem. Acc. 108, 313 (2002).
18. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
19. G. W. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Gaussian Inc., Pittsburgh, PA, 1998.
20. R. Prosmiti, A. A. Buchachenko, P. Villarreal, and G. Delgado-Barrio, Theor. Chem. Acc. 106, 426 (2001);
21. Y. Yamaguchi, J. F. Gaw, and H. F. Schaefer, J. Chem. Phys. 78, 4074 (1983);
22. H. Muller and W. Kutzelnigg, Phys. Chem. Chem. Phys. 2, 2061 (2000).
23. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
24. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
25. H. W. Schranz, S. Nordholm, and G. Nyman, J. Chem. Phys. 94, 1487 (1991).
26. J. I. Steinfeld, J. S. Francisco, and W. L. Hase, Chemical Kinetics and Dynamics (Prentice-Hall, Englewood Cliffs, 1989).
27. G. E. Moyano and M. A. Collins, J. Chem. Phys. 119, 5510 (2003).
28. See EPAPS Document No. E-JCPSA6-121-003445 for the data file and software to evaluate the PES. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.