Molecular structure and properties of some linear molecules - A study of post Hartree-Fock and density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 465, Issue 2-3, 1999, Pages 197-202

  Jayakumar, N ^a   Kolandaivel, P ^a   Kuze, N ^b   Sakasumi, T ^b   Ohashi, O ^b  

^a BHARATHIAR UNIVERSITY   (India)

^b SOPHIA UNIVERSITY   (Japan)

Author keywords

Ab initio; Chemical hardness; Density functional theory; Dipole moment; Geometrical parameters; Post Hartree Fock; Rotational constants

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; DENSITY; DIPOLE; ELECTRIC POTENTIAL; GEOMETRY; HARDNESS; MOLECULE;

EID: 0033535919     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00336-4     Document Type: Article

References (25)

1. Vosko S.H., Wick L., Nussair M. Can. J. Phys. 59:1980;1200.
2. Becke A.D. J. Chem. Phys. 96:1992;2155.
3. Proft F.D., Geerlings P. J. Chem. Phys. 106:1997;3270.
4. Becke A.D. Phys. Rev. A38:1988;3098.
5. Botschwina P., Horn M., Seeger S., Flugge J. Mol. Phys. 78:1950;191.
6. Tyler J.K., Sheridan J. Trans. Faraday Soc. 59:1963;2661.
7. Bjorvatten T. J. Mol. Struct. 20:1974;75.
8. Botschwina P., Oswald M., Flugge J., Heyl A., Oswald R. Chem. Phys. Lett. 209(1-2):1993;117.
9. Burger H., Senzlober M., Sommer S. J. Mol. Spectrosc. 164:1994;570.
10. M.J. Frisch, G. Trucks, H. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Kieth, G.A. Peterson, J.A. Montogery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Reploge, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkely, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision B.2, Gaussian, Inc., Pittisburgh, PA, 1995.
11. Lee C., Yang W., Parr R.G. Phys. Rev. B37:1988;785.
12. Becke A.D. J. Chem. Phys. 98:1993;5648.
13. Perdew J.P. Phys. Rev. B33:1986;8822.
14. Perdew J.P. Phys. Rev. B34:1986;7406.
15. Møllet C., Plesset M.S. Phys. Rev. 46:1943;618.
16. Clark T., Chandrasekhar J., Spintznagel G.W., Schleyer P.v.R. J. Comput. Chem. 4:1983;294.
17. Frisch M.J., Pople J.A., Binkle J.S. J. Chem. Phys. 80:1984;3265.
18. Dunlap B.I., Connolly J.W.D., Sabin J.R. J. Chem. Phys. 71:1979;3369.
19. Bjorvatten T. J. Mol. Struct. (Theochem). 20:1974;75.
20. Westenberg A.A., Wilson E.B. Jr. J. Am. Chem. Soc. 72:1950;199.
21. Okabayashi T., Tanimoto M., Tanaka K. J. Mol. Spectrosc. 174:1995;595-598.
22. Møllet C., Plesset M.S. Phys. Rev. 90:1934;618.
23. Carsky P., Hess B.A. Jr., Schaad L.J. J. Comput. Chem. 5:1984;280.
24. Raghavachari K., Pople J.A., Peplogle E.S., Head-Gordon M. J. Phys. Chem. 94:1990;5579.
25. Arulmozhiraja S., Kolandaivel P. Mol. Phys. 92:1997;353.