Atoms in molecules from the exact one-electron wave function

Canadian Journal of Chemistry

Volumn 74, Issue 6, 1996, Pages 1008-1013

  Hunter, Geoffrey ^a  

^a YORK UNIVERSITY   (Canada)

Author keywords

Electron density; Molecular graphics; Quantum chemistry

Indexed keywords

ATOMS; CALCULATIONS; CHEMICAL BONDS; ELECTRONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULES; QUANTUM THEORY;

ATOMS IN MOLECULES THEORY; BOND PATHS; CHARGE CONCENTRATION; DOMAINS; ELECTRON AMPLITUDE; INTERATOMIC SURFACES; MOLECULAR GRAPHICS; WAVE FUNCTION;

CARRIER CONCENTRATION;

EID: 0030166333     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-113     Document Type: Article

References (13)

1. R.F.W. Bader, Atoms in molecules: a quantum theory. Oxford University Press, Oxford. 1990.
2. R. Destro and F. Merati. Acta. Crystallogr. Sect. B: Struct. Sci. B51, 559 (1995).
3. G. Hunter. Int. J. Quantum Chem. 29, 197 (1986).
4. G. Hunter. Int. J. Quantum Chem. 9, 237 (1975).
5. M. Levy, J.P. Perdew, and V. Sahni. Phys. Rev. A: Gen. Phys. 30, 2745 (1984).
6. E.N. Lassettre. J. Chem. Phys. 83, 1709 (1985).
7. N.H. March. Phys. Lett. 113A, 66 (1985).
8. G. Hunter and C.C. Tai. Int. J. Quantum Chem. 19, 1041 (1982).
9. G. Hunter. In Density matrices and density functionals. Edited by R. Erdahl and V.H. Smith, Jr. D. Reidel Publishing Company, Dordrecht. 1987. pp. 583-596
10. Z. Shi and R.J. Boyd. J. Chem. Phys. 88, 4375 (1988).
11. R.P. Sagar, A.C.T. Ku, V.H. Smith, Jr., and A.M. Simas. J. Chem. Phys. 88, 4367 (1988).
12. R.P. Sagar, A.C.T. Ku, V.H. Smith, Jr., and A.M. Simas. Can. J. Chem. 66, 1005 (1988).
13. M. Kohout, A. Savin, and H. Preuss. J. Chem. Phys. 95, 1928 (1991).