Electron densities of homonuclear diatomic molecules as calculated from density functional theory

Journal of Physical Chemistry

Volumn 100, Issue 13, 1996, Pages 5274-5280

  Wang, Jian ^a   Eriksson, Leif A ^b   Johnson, Benny G ^c   Boyd, Russell J ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c Q Chem Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007169135     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp951023g     Document Type: Article

References (24)

1. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
2. Labanowski, J. K.; Andzelm, J. W. Density Functional Methods in Chemistry; Springer-Verlag: New York, 1991.
3. Ziegler, T. Chem. Rev. 1991, 91, 651.
4. Oie, T.; Topol, I. A.; Burt, S. K. J. Phys. Chem. 1994, 98, 1121.
5. Brooks, C. L., III; Case, D. A. Chem. Rev. 1993, 93, 2487.
6. Wang, J.; Eriksson, L. A; Boyd, R. J.; Shi, Z.; Johnson, B. G. J. Phys. Chem. 1994, 98, 1844.
7. Wang, J.; Shi, Z.; Boyd, R. J.; Gonzalez, C. A. J. Phys. Chem. 1994, 98, 6988.
8. Boyd, R. J.; Wang, J.; Eriksson, L. A. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific Publishing: Singapore, 1995; pp 369-401.
9. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
10. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92; Gaussian, Inc.: Pittsburgh, PA, 1992.
11. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
12. Becke, A. D. Phys. Rev. 1988, A38, 3098.
13. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
14. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
15. (c) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch M. J. J. Phys. Chem. 1994, 98, 11623.
16. Perdew, J. P.; Wang, Y. Phys. Rev. 1986, B33, 8800.
17. (a) Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
18. (b) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. A.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
19. (c) Perdew, J. P.; Wang, Y. Unpublished results.
20. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
21. Handy, N. C.; Schaefer, H. F., III. J. Chem. Phys. 1984, 81, 5031.
22. Wiberg, K. B.; Hadad, C. M.; LePage, T. J.; Breneman, C. M.; Frisch, M. J. J. Phys. Chem. 1992, 96, 671.
23. Daul, C. A.; Goursot, A.; Salahub, D. R. In NATO ARW Proceedings on Numerical Grid Methods and Their Applications to Schrödinger's Equation; Cerjan, C., Ed.; Kluwer Academic Publishers: Dordrecht, 1993.
24. Bader, R. F. W. Atoms in Molecules - A Quantum Theory; Oxford University Press: New York, 1990.