Properties of some weakly bound complexes obtained with various density functionals

Journal of Molecular Structure: THEOCHEM

Volumn 397, Issue 1-3, 1997, Pages 191-197

  García, América ^a,b   Cruz, Elso M ^a,b   Sarasola, Cecilia ^a   Ugalde, Jesus M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b UNIVERSIDAD DE ORIENTE   (Cuba)

Author keywords

Ab initio molecular orbital theory; Density functional theory; Exchange functional; Molecular properties

Indexed keywords

EID: 0013594327     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04948-2     Document Type: Article

References (25)

1. N.H. March, Phys. Rev. A, 50 (1987) 77.
2. A.D. Becke, Phys. Rev. A, 38 (1988) 3098.
3. J. Labanowsky and J. Andezelm (Eds.), Density Functional Methods in Chemistry, Springer-Verlag, New York, 1991.
4. E. Ruiz, D.R. Salahub and A. Vela, J. Am. Chem. Soc., 117 (1995) 1141.
5. J.E. Del Bene, W.B. Person and K. Szczepaniak, J. Phys. Chem., 99 (1995) 10705.
6. A.D. Becke, J. Chem. Phys., 98 (1993) 5648.
7. P. Jemmer and P.J. Knowles, Phys. Rev. A, 51 (1995) 3571.
8. G.J. Laming, V. Termath and N.C. Handy, J. Chem. Phys., 99 (1993) 8765.
9. A. García, E.M. Cruz, C. Sarasola and J.M. Ugalde, J. Mol. Struct. (Theochem), 363 (1996) 279.
10. J.M. Ugalde, C. Sarasola and M. Aguado, J. Phys. B, 27 (1994) 423.
11. E. Clementi and C. Roetti, At. Data Nucl. Data Tables, 14 (1974) 177.
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, E.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Croslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94/DFT (Revision A.1), Gaussian, Inc., Pittsburgh, PA, 1995.
13. A complete discussion of the basis sets used in this paper may be found in: W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986, Chapter 4.
14. For a complete explanation of the acronyms used in this paper, see: M.J. Frish, Æleen Frish and J.B. Foresman, GAUSSIAN 94 User's Reference, Gaussian Inc., Pittsburgh, PA, 1995, pp. 58-63.
15. K. Kim and K.D. Jordan, J. Phys. Chem., 98 (1994) 10089.
16. Z. Latajka and Y. Bouteiller, J. Chem. Phys., 101 (1994) 9793.
17. Z. Latajka, J. Mol. Struct. (Theochem), 251 (1991) 245.
18. Z. Latajka and S. Scheiner, J. Chem. Phys., 87 (1987) 5928.
19. M.W. Feyereisen, D. Feller and D.A. Dixon, J. Phys. Chem., 100 (1996) 2993.
20. A.D. McLean and G.S. Chandler, J. Chem. Phys., 72 (1980) 5639. R.J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. Phys., 72 (1980) 650.
21. A.D. McLean and G.S. Chandler, J. Chem. Phys., 72 (1980) 5639. R.J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. Phys., 72 (1980) 650.
22. D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys., 98 (1993) 1358. R.A. Kendall, T.H. Dunning, Jr., J. Chem. Phys., 98 (1993) 6796. T.H. Dunning, Jr., J. Chem. Phys., 90 (1989) 1007.
23. D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys., 98 (1993) 1358. R.A. Kendall, T.H. Dunning, Jr., J. Chem. Phys., 98 (1993) 6796. T.H. Dunning, Jr., J. Chem. Phys., 90 (1989) 1007.
24. D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys., 98 (1993) 1358. R.A. Kendall, T.H. Dunning, Jr., J. Chem. Phys., 98 (1993) 6796. T.H. Dunning, Jr., J. Chem. Phys., 90 (1989) 1007.
25. A. St-Amant, in K.B. Lipkowitz and D.B. Boyd (Eds.), Reviews in Computational Chemistry, Vol. 7, VCH, New York, 1996.