TITLE

Orbital hardness matrix and Fukui indices, their direct self-consistent-field calculations, and a

AUTHOR(S)
Guang-Hua Liu
PUB. DATE
January 1997
SOURCE
Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p165
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Studies the orbital hardness matrix and Fukui indices, their direct self-consistent field calculations and a derivation of localized Kohn-Sham orbitals. Direct calculation of the orbital hardness and softness matrix; Frontier orbital theory; Relation of orbital hardness matrix elements to the two-electron orbital integrals in a typical molecular orbital calculation.
ACCESSION #
4143605

 

Related Articles

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics