Abstract
A study has been made of
the electronic structures of the fluorides of silicon, phosphorus, sulphur, and chlorine by the VESCF molecular-orbital method
with a minimal basis set, not including 3d-orbitals
on the central atom. It proves possible to understand variations in bond
lengths and charges on fluorine ligands, dipole moments, force constants, and
some n.q.r. data. The calculations are found to be sensitive to assumptions
about scaling factors for monocentric coulomb
repulsion integrals and penetration integrals. We have not discovered any
justification for including 3d-orbitals in the
description of the electronic structure of these molecules.
Cited by
67 articles.
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