Theoretical investigation of the ground X3Σ- state of nitrogen bromide

Journal of Physical Chemistry A

Volumn 102, Issue 51, 1998, Pages 10536-10539

  Kalemos, Apostolos ^a   Mavridis, Aristides ^a   Xantheas, Sotiris S ^b  

^a UNIVERSITY OF ATHENS   (Greece)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0342613880     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982875u     Document Type: Article

References (31)

1. Papakondylis, A.; Mavridis; A. Chem. Phys. Lett. 1993, 216, 107.
2. Papakondylis, A.; Mavridis, A.; Metropoulos, A. J. Phys. Chem. 1995, 99, 10759.
3. Xantheas, S. S.; Dunning, T. H., Jr.; Mavridis, A. J. Chem. Phys. 1997, 106, 3280.
4. Zhao, Y.; Setser, D. W. J. Phys. Chem. 1995, 99, 12179 and references therein.
5. Elliot, A. Proc. R. Soc. (London) 1939, A169, 469.
6. Bhanuprakash, K.; Chandra, P.; Hirsch, G.; Buenker, R. J. Chem. Phys. 1989, 133, 346 and references therein.
7. Milton, E. R. V.; Dunford, H. B.; Douglas, A. E. J. Chem. Phys. 1961, 35, 1202.
8. See, for instance: Gaydon, A. G. Dissociation Energies and Spectra of Diatomic Molecules; Chapman and Hall Ltd.: London, 1968.
9. Nesbet, R. K. Proc. R. Soc. 1955, A230, 312.
10. (a) Werner, H.-J.; Knowles, P.-J. J. Chem. Phys. 1988, 89, 5803.
11. (b) Knowles, P.-J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
12. (c) Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144.
13. (d) Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
14. (a) Lanshoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
15. (b) Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1983, 78, 5682.
16. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
17. (b) Rendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
18. (c) Peterson, K. A.; Dunning, T. H., Jr. Manuscript in preparation.
19. See, for instance: Peterson, K. A.; Dunning, T. H., Jr. J. Mol. Struct. (THEOCHEM) 1997, 400, 93 and references therein.
20. MOLPRO is a package of ab initio programs written by H.-J. Werner and P.-J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
21. Partridge, H. J. Chem. Phys. 1989, 90, 1043.
22. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
23. (a) Xantheas, S. S.; Dunning, T. H., Jr. J. Phys. Chem. 1993, 97, 18.
24. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 1914.
25. (c) Peterson, K. A.; Kendall, R. A.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 1930.
26. Peterson, K. A.; Kendall, R. A.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 99, 9790.
27. Moore, C. E. Atomic Energy Levels NSRDS-NBS Circular No. 35; U.S. GPO: Washington, DC, 1971.
28. Huber, K. P.; Herzberg, G. Molecular spectra and molecular structure. Constants of diatomic molecules; Van Nostrand Reinhold: New York, 1979).
29. (a) Badger, R. M. J. Chem. Phys. 1934, 2, 128.
30. (b) Herschbach, D. R.; Laurie, V. W. J. Chem. Phys. 1961, 35, 458.
31. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Taylor, P. R. J. Chem. Phys. 1988, 88, 2540.