COMPARATIVE-STUDY OF THE ELECTROSTATIC POTENTIAL OBTAINED WITH VARIOUS ATOMIC BASIS-SETS FOR THE CLUSTER MODEL OF THE TETRAHEDRAL SHEET [SI2O5H2]INFINITY

Authors
TUNEGA D NAGY LT VARGA S
Citation
D. Tunega et al., COMPARATIVE-STUDY OF THE ELECTROSTATIC POTENTIAL OBTAINED WITH VARIOUS ATOMIC BASIS-SETS FOR THE CLUSTER MODEL OF THE TETRAHEDRAL SHEET [SI2O5H2]INFINITY, Ceramics-Silikaty, 38(3-4), 1994, pp. 167-172
Citations number
17
Categorie Soggetti
Material Science, Ceramics
Journal title
Ceramics-Silikaty → ACNP
ISSN journal
08625468
Volume
38
Issue
3-4
Year of publication
1994
Pages
167 - 172
Database
ISI
SICI code
0862-5468(1994)38:3-4<167:COTEPO>2.0.ZU;2-6
Abstract
Semiempirical (INDO/2) and ab initio (STO-3G, 6-31G and 6-31G basis s ets) quantum chemical calculations were done on the cluster model of t he tetrahedral silicate sheet [Si2O5H2](infinity). The quality and rel iability of electrostatic properties (charges from Mulliken population analysis and the electrostatic potential above the basal oxygen atone ) from these calculations ore compared. The shape of the semiempirical INDO/2 electrostatic potential for the tetrahedral silicate sheet is also compared with our previous results for a talc layer.