Accurate MRCI study of ground-state N2H2 potential energy surface

Chemical Physics Letters

Volumn 424, Issue 1-3, 2006, Pages 46-53

  Biczysko, M ^a   Poveda, L A ^a   Varandas, A J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

DATA ACQUISITION; ELECTRON TRANSITIONS; GROUND STATE; NATURAL FREQUENCIES; POTENTIAL ENERGY; VIBRATIONS (MECHANICAL);

MRCI; POTENTIAL ENERGY SURFACE; STATIONARY POINTS; VIBRATIONAL FREQUENCIES;

NITROGEN COMPOUNDS;

EID: 33646823969     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.04.073     Document Type: Article

References (33)

1. Hwang D.-Y., and Mebel A.M. J. Phys. Chem. A 107 (2003) 2865
2. Jensen H.J.A., Jorgensen P., and Helgaker T. J. Am. Chem. Soc. 109 (1987) 2895
3. Martin J.M.L., and Taylor P.R. Mol. Phys. 96 (1999) 681
4. Mach P., Masik J., Urban J., and Hubac I. Mol. Phys. 94 (1998) 173
5. Walch S.P. J. Chem. Phys. 91 (1989) 389
6. Jursic B.S. Chem. Phys. Lett. 261 (1996) 13
7. Stepanic V., and Baranovic G. Chem. Phys. 254 (2000) 151
8. Spears Jr. L.G., and Hutchinson J.S. J. Chem. Phys. 88 (1988) 240
9. Casewit C.J., and Goddard III W.A. J. Am. Chem. Soc. 102 (1980) 4057
10. Brandemark U., and Siegbahn P.E.M. Theor. Chim. Acta 66 (1984) 217
11. Pople J.A., and Curtiss L.A. J. Chem. Phys. 95 (1991) 4385
12. Smith B.J. J. Phys. Chem. 97 (1993) 10513
13. Andzelm J., Sosa C., and Eades R.A. J. Phys. Chem. 97 (1993) 4664
14. Demaison J., Hegelund F., and Burger H. J. Molec. Struct. 413-414 (1997) 447
15. Hegelund F., Burger H., and Polanz O. J. Mol. Spectrosc. 167 (1994) 1
16. Craig N.C., and Levin I.W. J. Chem. Phys. 71 (1979) 400
17. Teles J.H., Maier G., Hess Jr. B.A., and Schaad L.J. Chem. Ber. 122 (1989) 749
18. Sylwester A.P., and Derwan P.B. J. Am. Chem. Soc. 106 (1984) 4648
19. Biehl H., and Stuhl F. J. Chem. Phys. 100 (1994) 141
20. Varandas A.J.C. Modeling and Interpolation of Global Multi-sheeted Potential Energy Surfaces. Advanced Series in Physical Chemistry (2004), World Scientific Publishing 91
21. Werner H.-J., and Knowles P.J. J. Chem. Phys. 82 (1985) 5053
22. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 115 (1985) 259
23. Dunning T.H. J. Chem. Phys. 90 (1989) 1007
24. Kendall R., Dunning Jr. T., and Harrison R. J. Chem. Phys. 96 (1992) 6769
25. Sun J., and Ruedenberg K. J. Chem. Phys. 99 (1993) 5269
26. Werner H.-J., and Knowles P.J. J. Chem. Phys. 89 (1988) 5803
27. Langhoff S.R., and Davidson E.R. Int. J. Quantum Chem. 8 (1974) 61
28. Pople J.A., Seeger R., and Krishnan R. Quantum Chem. Symp. 11 (1977) 149
29. H.-J. Werner, P.J. Knowles, Molpro is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K.A. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, R. Lindh, 1998.
30. Varandas A.J.C. J. Chem. Phys. 113 (2000) 8880
31. Koizumi H., Schatz G.C., and Walch S.P. J. Chem. Phys. 95 (1991) 4130
32. Poveda L.A., and Varandas A.J.C. J. Phys. Chem. 107 (2003) 7923
33. Caridade P.J.S.B., Rodrigues S.P.J., Sousa F., and Varandas A.J.C. J. Phys. Chem. A 109 (2005) 2356