The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

Journal of Chemical Physics

Volumn 107, Issue 9, 1997, Pages 3576-3583

  Fradera, Xavier ^a   Duran, Miquel ^a   Mestres, Jordi ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CALCULATIONS; CHEMICAL BONDS; ELECTRONS; HYDROCARBONS; MOLECULES; PROBABILITY DENSITY FUNCTION;

EXTRACULE DENSITY; INTRACULE DENSITY; MOLECULAR GEOMETRY;

MOLECULAR DYNAMICS;

EID: 0031235849     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474697     Document Type: Article

References (19)

1. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon, Oxford, 1990).
2. J. Cioslowski and G. Liu, J. Chem. Phys. 105, 8187 (1996).
3. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976).
4. A. J. Coleman, Int. J. Quantum Chem. 18, 457 (1967).
5. A. J. Thakkar and V. H. Smith, Jr., Chem. Phys. Lett. 42, 476 (1976).
6. A. E. Carlsson and N. W. Ashcroft, Phys. Rev. B 25, 3474 (1982).
7. A. J. Thakkar, J. Chem. Phys. 84, 6830 (1986).
8. J. Cioslowski, B. Stefanov, A. Tang, and C. J. Umrigar, J. Chem. Phys. 103, 6093 (1995).
9. J. Wang and V. H. Smith, Jr., Chem. Phys. Lett. 220, 331 (1994).
10. C. Sarasola, L. Domínguez, M. Aguado, and J. M. Ugalde, J. Chem. Phys. 96, 6778 (1992).
11. A. J. Thakkar, A. N. Tripathi, and V. H. Smith, Jr., Int. J. Quantum Chem. 26, 157 (1984).
12. M. Breitenstein, H. Meyer, and A. Schweig, Chem. Phys. 124, 47 (1988).
13. J. Wang and V. H. Smith, Jr., Int. J. Quantum Chem. 49, 147 (1994).
14. J. Cioslowski and G. Liu, J. Chem. Phys. 105, 4151 (1996).
15. GAUSSIAN 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andrés, 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, Inc., Pittsburgh, Pennsylvania, 1995.
16. X. Fradera, M. Duran, and J. Mestres (submitted).
17. As a strict separability between contributions from particular electron pairs is not completely possible under the present scheme, the notation used to refer to electron-electron interactions and their assignment to local minima regions are not exclusive and should be taken with some flexibility.
18. J. M. Ugalde and C. Sarasola, Phys. Rev. A 49, 3081 (1994).
19. M. Solà, J. Mestres, J. M. Oliva, M. Duran, and R. Carbó, Int. J. Quantum Chem. 58, 361 (1996).