Original scientific paper

In Situ Atomic Orbitals and Extended Basis Molecular Calculations

Giuseppe Del Re ; Universite Claude Bernard - Lyon I, Laboratoire de Chimie Physique Moleculaire 43, Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex, France
Claudette Barbier ; Universite Claude Bernard - Lyon I, Laboratoire de Chimie Physique Moleculaire 43, Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex, France

Abstract

Little use has been made so far of large-basis calculations of.
SCF molecular orbitals to bring up to date old questions like the
nature of the atomic orbitals referred to in the standard theory of
directed va1lency. In this paper, along with some novelties concerning
the inclusion of d orbitals in hybrids, we indicate some
of the points waiting to be discussed, give the whole scheme needed
to express canonical orbitals as combinations of one in situ orbital
per atom, and present a sample application of that scheme to a
double-zeta study of the halogeno-methanes, as studied by Berthier
and coll. Interesting indications regarding radial distortion and
hybridization have been obtained.

Keywords

Hrčak ID:

194055

URI

https://hrcak.srce.hr/194055

Publication date:

14.1.1985.

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