Multireference configuration interaction studies on the ground and excited states of N 2O 2: The potential energy curves of N 2O 2 along N-N distance

Journal of Chemical Physics

Volumn 125, Issue 9, 2006, Pages

  Li, Yumin ^a   Vo, Christopher K ^a  

^a EAST CAROLINA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITATION ENERGIES; MULTIREFERENCE CONFIGURATION INTERACTION (MRCI); N2O2; TRANSITION MOMENTS;

DISSOCIATION; ELECTRONIC STRUCTURE; PHASE TRANSITIONS; POTENTIAL ENERGY;

NITROGEN COMPOUNDS;

EID: 33748542683     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2339023     Document Type: Article

References (26)

1. P. J. Crutzen and F. Arnold, Nature (London) 324, 651 (1986).
2. See, e.g., J. W. Moore and R. G. Pearson, Kinetics and Mechanism, 3rd ed. (Wiley, New York, 1981);
3. J. R. Sodeau and R. Withnall, J. Phys. Chem. 89, 4484 (1985);
4. J. A. Miller, R. J. Kee, and C. K. Westbrook, Annu. Rev. Phys. Chem. 41, 345 (1990).
5. M. Tobita, S. A. Perera, M. Musial, R. J. Bartlett, M. Nooijen, and J. S. Lee, J. Chem. Phys. 119, 10713 (2003).
6. R. González-Luque, M. Merchán, and B. O. Roos, Theor. Chim. Acta 88, 425 (1994).
7. A. L. L. East, J. Chem. Phys. 109, 2185 (1998).
8. R. Sayós, R. Valero, J. M. Anglada, and M. González, J. Chem. Phys. 112, 6608 (2000).
9. A. R. W. McKellar, J. K. G. Watson, and B. J. Howard, Mol. Phys. 86, 273 (1995).
10. S. G. Kukolich and S. M. Sickafoose, Mol. Phys. 89, 1659 (1996).
11. Y. Naitoh, Y. Fujimura, K. Honma, and O. Kajimoto, Chem. Phys. Lett. 205, 423 (1993).
12. Y. Naitoh, Y. Fujimura, K. Honma, and O. Kajimoto, J. Phys. Chem. 99, 13652 (1995).
13. J. F. Canty, E. G. Stone, S. B. H. Bach, and D. W. Ball, Chem. Phys. 216, 81 (1997).
14. A. Snis and I. Panas, Chem. Phys. 221, 1 (1997).
15. H. A. Duarte, E. Proynov, and D. R. Salahub, J. Chem. Phys. 109, 26 (1998).
16. T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer III, Theor. Chim. Acta 75, 81 (1989).
17. J. K. Park and H. Sun, Chem. Phys. 263, 61 (2001).
18. L. M. Cousins, R. J. Levis, and S. R. Leone, J. Chem. Phys. 91, 5731 (1989).
19. H. J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
20. P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 115, 259 (1985).
21. H. J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
22. P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 115, 259 (1985).
23. H. J. Werner, P. J. Knowles, J. Almløf et al., MOLPRO 2002.6 is a package of ab initio programs.
24. E. A. Wade, J. I. Cline, K. T. Lorenz, C. Hayden, and D. W. Chandler, J. Chem. Phys. 116, 4755 (2002).
25. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1985).
26. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).