HN2(2A′) electronic manifold. I. A global ab initio study of first two states

Journal of Physical Chemistry A

Volumn 111, Issue 41, 2007, Pages 10191-10195

  Mota, Vinícius C ^a   Varandas, António J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; LINEAR SYSTEMS; NUMERICAL METHODS; TOPOLOGY;

CONICAL INTERSECTIONS; DIATOMIC FRAGMENTS; TOPOLOGICAL FEATURES;

SYSTEMS ANALYSIS;

EID: 35948987538     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070267l     Document Type: Article

References (35)

1. Miller, J. A.; Branch, M. C.; Kee, R. J. Combust. Flame 1981, 43, 81.
2. Walch, S. P.; Duchovic, R. J.; Rohlfing, C. M. J. Chem. Phys. 1989, 90, 3230.
3. Curtiss, L. A.; Drapcho, D. L.; Pople, J. A. Chem. Phys. Lett. 1984, 103, 437.
4. Walch, S. P. J. Chem. Phys. 1990, 93, 2384.
5. Koizumi, H.; Schatz, G. C.; Walch, S. P. J. Chem. Phys. 1991, 95, 4130.
6. Walch, S. P.; Partridge, H. Chem. Phys. Lett. 1995, 233, 331.
7. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
8. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
9. Gu, J.; Xie, Y.; Schaefer, H. F., III. J. Chem. Phys. 1998, 108, 8029.
10. Poveda, L. A.; Varandas, A. J. C. J. Phys. Chem. A 2003, 107, 7923.
11. Varandas, A. J. C. J. Chem. Phys. 1989, 90, 4379.
12. Caridade, P. J. S. B.; Rodrigues, S. P. J.; Sousa, F.; Varandas, A. J. C. J. Phys. Chem. A 2005, 109, 2356.
13. Caridade, P. J. S. B.; Poveda, L. A.; Rodrigues, S. P. J.; Varandas, A. J. C. J. Phys. Chem. A 2007, 111, 1172.
14. Vasudevan, K.; Peyerimhoff, S. D.; Buenker, R. J. J. Mol. Struct. 1975, 29, 285.
15. Selgren, S. F.; McLoughlin, P. W.; Gellene, G. I. J. Chem. Phys. 1989, 90, 1624.
16. Walch, S. P. J. Chem. Phys. 1991, 95, 4277.
17. Ho, G. H.; Golde, M. F. J. Chem. Phys. 1991, 95, 8866.
18. Sperlein, R. F.; Golde, M. F. J. Chem. Phys. 1991, 95, 8871.
19. Varandas, A. J. C. Conical Intersections: Electronic Structure, Dynamics & Spectroscopy; Domcke, W., Yarkony, D. R., Koppel, H., Eds.; Advanced Series in Physical Chemistry, Vol. 15; World Scientific Publishing: River Edge, NJ, 2004; Chapter 5, p 91.
20. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
21. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259.
22. Werner, H.-J.; Knowles, P. J.; Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K. A.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Lindh, R. MOLPRO, a package of ab initio programs; University College Cardiff Consultants Ltd.: Wales, U.K., 1998.
23. Murrell, J. N.; Carter, S.; Farantos, S. C.; Huxley, P.; Varandas, A. J. C. Molecular Potential Energy Functions: Wiley: Chichester, U.K., 1984.
24. Varandas, A. J. C. Adv. Chem. Phys. 1988, 74, 255.
25. Varandas, A. J. C. Lecture Notes in Chemistry; Laganá, A., Riganelli, A., Eds.; Springer: Berlin, 2000; Vol. 75, pp 33.
26. NIST Chemistry WebBook 69. http://webbook.nist.gov/chemistry (accessed 2003).
27. Michels, H. H. Adv. Chem. Phys. 1981, 45, 225.
28. San-Fabián, E.; Pastor-Abia, L. Theor. Chem. Acc. 2003, 110, 276.
29. Bussery-Honvault, B.; Honvault, P.; Launay, J.-M. J. Chem. Phys. 2001, 115, 10701.
30. Murrell J. N.; Carter, S. J. Phys. Chem. 1984, 88, 4887.
31. Varandas, A. J. C.; Poveda, L. A. Theor. Chem. Acc. 2006, 116, 404.
32. Longuet-Higgins, H. C. Proc. R. Soc. London, Ser. A 1975, 344, 147.
33. Varandas, A. J. C.; Tennyson, J.; Murrell, J. N. Chem. Phys. Lett. 1979, 67, 431.
34. Matsunaga, N.; Yarkony, D. R. J. Chem. Phys. 1997, 107, 7825.
35. Atchity, G. J.; Ruedenberg, K.; Nanayakkara, A. Theor. Chem. Acc. 1997, 96, 195.