One-electron quantum capping potential for hybrid QM/MM studies of silicate molecules and solids

被引：12

作者：

Jardillier, N. ^{[1
]}

Goursot, A. ^{[1
]}

机构：

[1] Ecole Chim Montpellier, CNRS, UMR 5253, Inst Gerhardt, F-34296 Montpellier 5, France

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 454卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.01.073

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A one-electron quantum capping potential (QCP) for replacing the oxygen atom in silicate-type systems is developed. It is used to border the quantum region in a hybrid quantum mechanics/molecular mechanics (QM/MM) study. Its parametrization has been verified comparing the structures and atomic populations of silicate molecules with those provided by full QM calculations. The method has also been tested for the structure and (29) Si NMR shieldings of a mazzite cluster bordered with oxygen QCPs. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：65 / 69

页数：5

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