Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules

Chemical Physics Letters

Volumn 339, Issue 5-6, 2001, Pages 433-437

  Broclawik, Ewa ^a   Borowski, Tomasz ^b  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000500215     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)00361-X     Document Type: Article

References (26)

1. E.K.U. Gross, C.A. Ullrich, U.J. Grossmann, in: E.K.U. Gross, R.M. Dreizler (Ed.), Density Functional Theory, Plenum Press, New York, 1995, p. 149.
2. M.E. Casida, in: J.M. Seminario (Ed.), Recent Developments and Applications of Modern Density Functional Theory, Elsevier, Amsterdam, 1996, p. 391.
3. Bauernschmitt R., Ahlrichs R. Chem. Phys. Lett. 256:1996;454.
4. Wiberg K.B., Stratmann R.E., Frisch M.J. Chem. Phys. Lett. 297:1998;60.
5. Hirata S., Lee T.J., Head-Gordon M. J. Chem. Phys. 111:1999;8904.
6. van Gisbergen S.J.A., Rosa A., Ricciardi G., Baerends E.J. J. Chem. Phys. 111:1999;2499.
7. van Gisbergen S.J.A., Groeneveld J.A., Rosa A., Snijders J.G., Baerends E.J. J. Phys. Chem. A. 103:1999;6835.
8. Rosa A., Baerends E.J., van Gisbergen S.J.A., van Lenthe E., Groeneveld J.A., Snijders J.G. J. Am. Chem. Soc. 121:1999;10356.
9. Hirata S., Head-Gordon M. Chem. Phys. Lett. 302:1999;375.
10. Guan J., Casida M.E., Salahub D.R. Theochem. 527:2000;229.
11. Spielfiedel A., Handy N.C. Phys. Chem. Chem. Phys. 1:1999;2401.
12. Merer A.J., Huang G., Cheung A.S-C., Taylor A.W. J. Mol. Spectrosc. 125:1987;465.
13. Hamrick Y.M., Taylor S., Morse M.D. J. Mol. Spectrosc. 146:1991;274.
14. Broclawik E., Salahub D.R. J. Mol. Cat. 82:1993;117.
15. Broclawik E., Salahub D.R. Int. J. Quant. Chem. 52:1994;1017.
16. Becke A.D. J. Chem. Phys. 98:1993;5648.
17. Wachters A.J.H. J. Chem. Phys. 52:1970;1033.
18. Hay P.J. J. Chem. Phys. 66:1977;4377.
19. Krishnan R., Binkley J.S., Seeger R., Pople J.A. J. Chem. Phys. 72:1980;650.
20. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;270.
21. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299.
22. T.H. Dunning Jr., P.J. Hay, in: H.F. Schafer III (Ed.), Modern Theoretical Chemistry, Plenum Press, New York, 1976.
23. R.J. LeRoy, Program Manual for LEVEL, University of Waterloo, Chemistry Physics Research Report CP-330, 1992.
24. K. Andersson, et al., MOLCAS, Version 5, Lund University, Sweden, 2000.
25. Stratmann R.E., Scuseria G.E., Frisch M.J. J. Chem. Phys. 109:1998;8218.
26. M.J. Frisch, et al., GAUSSIAN 98, Revision A.9, Gaussian Inc., Pittsburgh, PA.