A QUANTUM-CHEMICAL METHOD FOR THE CALCULATION OF DYNAMIC STRUCTURE FACTORS - APPLICATIONS TO SILICON, MAGNESIUM-OXIDE AND BERYLLIUM-OXIDE

被引：9

作者：

AZAVANT, P

LICHANOT, A

RERAT, M

CHAILLET, M

机构：

[1] Laboratoire de Chimie Structurale, Université de Pau et des Pays de l'Adour URA 474, I.F.R. - Rue Jules Ferry, Pau

来源：

THEORETICA CHIMICA ACTA | 1994年 / 89卷 / 04期

关键词：

HARTREE-FOCK CALCULATION; DENSITY MATRIX; DYNAMIC STRUCTURE FACTORS;

D O I：

10.1007/BF01225115

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：

The static structure factors of periodic systems have been deduced from ab initio Hartree-Fock calculations. Taking into account atomic thermal motions, dynamic structure factors at 298 K were then calculated by assuming that atomic displacements are independent and atomic orbitals follow nuclear movements. Th ree triperiodic systems have been studied: silicon, magnesium oxide and beryllium oxide.

引用

页码：213 / 226

页数：14

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