An orbital-based density difference index for the comparison of electron density distributions

Journal of Chemical Physics

Volumn 107, Issue 17, 1997, Pages 6693-6698

  Worsnop, S Kent ^a   Wang, Jiahu ^a   Boyd, Russell J ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 5544238823     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474912     Document Type: Article

References (33)

1. R. G. Parr and W. Yang. Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
2. C. W. Bauschlicher, Jr., Chem. Phys. Lett. 246, 41 (1995).
3. J. M. Seminario and P. Politzer, in Modern Density Functional Theory: A Tool for Chemistry (Elsevier, New York, 1995).
4. W. Kohn and L. J. Sham. Phys. Rev. 140, A1133 (1965).
5. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).
6. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
7. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
8. A. D. Becke, J. Chem. Phys. 96, 2155 (1992).
9. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
10. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
11. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
12. J. Wang, Z. Shi, R. J. Boyd, and C. A. Gonzalez, J. Phys. Chem. 98, 6988 (1994).
13. J. Wang, L. A. Eriksson, B. G. Johnson, and R. J. Boyd, J. Phys. Chem. 100, 5274 (1996).
14. J. Wang, B. G. Johnson, R. J. Boyd, and L. A. Eriksson, J. Phys. Chem. 100, 6317 (1996).
15. M. Sola, J. Mestres, R. Carbó, and M. Duran. J. Chem. Phys. 104, 636 (1996).
16. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
17. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
18. J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem. Symp. 11, 149 (1977).
19. R. Knshnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978).
20. R. Krishnan and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. 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. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Repogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Gaussian, Inc., Pittsburgh, PA, 1995.
22. S. K. Worsnop, PHABAOH, 1996.
23. P. C. Hariharan and J. A. Pople, Chem. Phys. Lett. 66, 217 (1972).
24. R. A. Kendall and T. H. Dunning, Jr., J. Chem. Phys. 96, 6796 (1992).
25. J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986).
26. S. Bourcier, Selected Constants: Spectroscopic Data Relative to Diatomic Molecules (Pergamon, New York, 1970).
27. G. Herzberg and K. P. Huber, Molecular Spectra and Molecular Structure IV Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
28. K.-H. Hellwege, in Numerical Data and Functional Relationships in Science and Technology, Vol. 7 of Group 2, Landolt-Bömstein (Springer-Verlag Berlin, 1976), New Series.
29. C. S. C. Lee, J. Chem. Phys. 98, 8004 (1993).
30. P. M. W. Gill, B. G. Johnson, and J. A. Pople, Chem. Phys. Lett. 197, 499 (1992).
31. R. J. Hall, N. A. Burton, I. H. Hillier, and P. E. Young, Chem. Phys. Lett. 220, 129 (1994).
32. R. Sustmann, W. Sicking, and R. Huisgen, J. Am. Chem. Soc. 117, 9679 (1995).
33. P. J. Stephens, F. J. Devlin, C. F. Chablowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).