Abstract
A non-empirical
valence-electron method suitable for molecular orbital calculations on large
molecules containing heavy atoms is described. The method uses a minimum STO
basis for the valence orbitals and accounts for
core-valence interactions by means of a simple pseudopotential
which affords corrections to the diagonal F matrix elements. All integrals
involving one and two centres are included, and these are evaluated
theoretically. The method produces electronic energies and electron density
properties which are comparable with those of corresponding all-electron ab-initio
calculations. In this paper two versions of the method are described, the basic
non-parametric method and the parametric method which involves a simple
modification for the two-centre integrals involving atoms of different size or electronegativity. Results of calculations on first-row
diatomic molecules are described. It is hoped that the method will be suitable
for calculations on larger molecules and molecules containing heavier atoms.
Cited by
8 articles.
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