Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (23 A′)

Journal of Chemical Physics

Volumn 120, Issue 1, 2004, Pages 253-259

  Viegas, Luis P ^a   Cernei, Mihail ^a   Alijah, Alexander ^a   Varandas, António J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; DAMPING; DISSOCIATION; FUNCTIONS; GROUND STATE; HAMILTONIANS; HYDROGEN; MATRIX ALGEBRA; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROTONS; QUANTUM THEORY; RESONANCE;

DOUBLE MANY BODY EXPANSION (DMBE) THEORY; QUANTUM NUMBERS;

MOLECULAR DYNAMICS;

EID: 0942277687     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630023     Document Type: Article

References (43)

1. J. K. G. Watson, Philos. Trans. R. Soc. London, Ser. A 358, 2371 (2000).
2. W. Cencek, J. Rychlewski, R. Jaquet, and W. Kutzelnigg, J. Chem. Phys. 108, 2831 (1998).
3. R. Jaquet, W. Cencek, W. Kutzelnigg, and J. Rychlewski, J. Chem. Phys. 108, 2837 (1998).
4. O. Polyansky and J. Tennyson, J. Chem. Phys. 110, 5056 (1999).
5. P. Schiffels, A. Alijah, and J. Hinze, Mol. Phys. 101, 175 (2003).
6. P. Schiffels, A. Alijah, and J. Hinze, Mol. Phys. 101, 189 (2003).
7. J. Tennyson, Spectrochim. Acta, Part A 58, 663 (2002).
8. R. Jaquet, Spectrochim. Acta, Part A 58, 691 (2002).
9. C. M. Lindsay, R. M. Rade, and T. Oka, J. Mol. Spectrosc. 210, 51 (2001).
10. C. M. Lindsay and B. J. McCall, J. Mol. Spectrosc. 210, 60 (2001).
11. L. J. Schaad and W. V. Hicks, J. Chem. Phys. 61, 1934 (1974).
12. R. Ahlrichs, C. Votava, and C. Zirc, J. Chem. Phys. 66, 2771 (1977).
13. P. E. S. Wormer and F. de Groot, J. Chem. Phys. 90, 2344 (1989).
14. A. Preiskorn, D. Frye, and E. Clementi, J. Chem. Phys. 94, 7204 (1991).
15. O. Friedrich, A. Alijah, Z. R. Xu, and A. J. C. Varandas, Phys. Rev. Lett. 86, 1183 (2001).
16. C. Sanz, O. Roncero, C. Tablera, A. Aguado, and M. Paniagua, J. Chem. Phys. 114, 2182 (2001).
17. M. Cernei, A. Alijah, and A. J. C. Varandas, J. Chem. Phys. 118, 2637 (2003).
18. E. Cuervo-Reyes, J. Rubayo-Soneira, A. Aguado, M. Paniagua, C. Tablero, C. Sanz, and O. Roncero, Phys. Chem. Chem. Phys. 4, 6012 (2002).
19. A. Alijah, L. P. Viegas, M. Cernei, and A. J. C. Varandas, J. Mol. Spectrosc. (in press).
20. A. J. C. Varandas, Adv. Chem. Phys. 74, 255 (1988).
21. O. Friedrich, Ph.D. thesis, University of Bielefeld, Bielefeld, Germany, 2000.
22. H.-J. Werner and P. J. Knowles, MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, with contributions from R. D. Amos, A. Bernhardsson, A. Berning et al.
23. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
24. A. J. C. Varandas, in Lecture Notes in Chemistry, edited by A. Laganá and A. Riganelli (Springer, Berlin, 2000), Vol. 75, p. 33.
25. A. J. C. Varandas, in Conical Intersections: Electronic Structure, Dynamics, and Spectroscopy, edited by D. Yarkony, H. Köppel, and W. Domcke (World Scientific, Singapore, 2003).
26. A. J. C. Varandas, J. Chem. Phys. 105, 3524 (1996).
27. A. J. C. Varandas, Mol. Phys. 60, 527 (1987).
28. R. J. Le Roy, Spec. Period. Rep. Chem. Soc. Mol. Spectrosc. 1, 113 (1973).
29. A. J. C. Varandas and J. N. Murrell, Faraday Discuss. Chem. Soc. 62, 92 (1977).
30. H. Weyl, The Classical Theory of Groups (Princeton University Press, Princeton, 1946).
31. W. Meyer, P. Botschwina, and P. R. Burton, J. Chem. Phys. 84, 891 (1986).
32. A. J. C. Varandas, J. Chem. Phys. 107, 867 (1997).
33. + triplet potential energy surface. 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.
34. A. J. C. Varandas, Chem. Phys. Lett. 138, 455 (1987).
35. J. C. Slonczewski, Phys. Rev. 131, 1596 (1963).
36. A. Kupperman, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York, 1996), p. 411.
37. D. R. Yarkony, J. Phys. Chem. A 105, 6277 (2001).
38. A. J. C. Varandas and Z. R. Xu, in Adv. Chem. Phys., edited by M. Baer and G. D. Billing (Wiley, New York, 2002), p. 659.
39. A. J. C. Varandas and Z. R. Xu, Chem. Phys. Lett. 316, 248 (2000).
40. A. Alijah and E. E. Nikitin, Mol. Phys. 96, 1399 (1999).
41. A. J. C. Varandas and Z. R. Xu, Int. J. Quantum Chem. 75, 89 (1999).
42. P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, 2nd ed. (NRC, Ottawa, 1998).
43. A. Alijah, L. Wolniewicz, and J. Hinze, Mol. Phys. 85, 1125 (1995).