Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and Valence-Reference-Cited by-同舟云学术

Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and Valence

Published:2000-10-19 Issue:44 Volume:104 Page:9953-9963
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kar Tapas¹,Ángyán János G.²,Sannigrahi A. B.³

Affiliation:

1. Department of Chemistry, Southern Illinois University, Carbondale, Illinois 62901

2. Laboratoire de Chimie Théorique, UMR CNRS No. 7565, Institut Nancéien de Chimie Moléculaire, Université Henri Poincaré, B.P. 239, 54506 Vandoeuvre-lés-Nancy, France

3. Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302, India

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0008694

Reference68 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Inhomogeneous Electron Gas

3. Density Functional Theory

4. Approximate density functional theory as a practical tool in molecular energetics and dynamics

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