AB-INITIO STUDY OF THE REBINDER EFFECT .1. MECHANICAL STRENGTH OF THECHEMICAL-BOND IN VARIOUS APPROXIMATIONS

Citation
Vs. Yushchenko et al., AB-INITIO STUDY OF THE REBINDER EFFECT .1. MECHANICAL STRENGTH OF THECHEMICAL-BOND IN VARIOUS APPROXIMATIONS, Journal of Materials Science, 28(16), 1993, pp. 4461-4464
Citations number
30
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Material Science
ISSN journal
0022-2461
Volume
28
Issue
16
Year of publication
1993
Pages
4461 - 4464
Database
ISI
SICI code
0022-2461(1993)28:16<4461:ASOTRE>2.0.ZU;2-8
Abstract
Ab initio calculations of the interatomic force as a function of the n uclear separation in the SiO molecule were performed using various the oretical models in order to find the simplest method suitable for a qu antum chemical study of the mechanism of the Rehbinder effect in relat ively large model systems. The polarization functions in the basis set were found to be essential. The results obtained by using the 3-21 G and 6-31 G basis sets did not differ significantly. The Moller-Pless et perturbation theory was tested up to the fourth order with single, double, triple and quadruple replacements. Limited configuration inter action calculations including the single and double replacements were also performed. Both correlated methods were found to be unsuitable fo r the present calculations, because a proper description of the deform ed bonds requires a significant amount of excited open-shell configura tions.