COMPACT REPRESENTATION OF THE MOLECULAR-ORBITALS OF HETERONUCLEAR MOLECULES - A TEST ON HEH+

Citation
Jr. Mohallem et Ro. Vianna, COMPACT REPRESENTATION OF THE MOLECULAR-ORBITALS OF HETERONUCLEAR MOLECULES - A TEST ON HEH+, Journal of molecular structure. Theochem, 101(1-2), 1993, pp. 9-12
Citations number
10
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
101
Issue
1-2
Year of publication
1993
Pages
9 - 12
Database
ISI
SICI code
0166-1280(1993)101:1-2<9:CROTMO>2.0.ZU;2-9
Abstract
We explore the continuous character of the generator-coordinate Hartre e-Fock (HF) method in order to obtain a compact representation of orbi tals of heteronuclear molecules analogous to those we have for homonuc lear molecules. We find that the expansion coefficients of the primiti ve GTOs centered in one nucleus may be obtained from the corresponding coefficients at the other nucleus, by multiplying the latter by a pre viously suggested factor. We apply this approach to a HF s-type GTO ca lculation on HeH+ with interesting results.