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

Authors
AZAVANT P LICHANOT A RERAT M CHAILLET M
Citation
P. Azavant et al., A QUANTUM-CHEMICAL METHOD FOR THE CALCULATION OF DYNAMIC STRUCTURE FACTORS - APPLICATIONS TO SILICON, MAGNESIUM-OXIDE AND BERYLLIUM-OXIDE, Theoretica Chimica Acta, 89(4), 1994, pp. 213-226
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
89
Issue
4
Year of publication
1994
Pages
213 - 226
Database
ISI
SICI code
0040-5744(1994)89:4<213:AQMFTC>2.0.ZU;2-5
Abstract
The static structure factors of periodic systems have been deduced fro m ab initio Hartree-Fock calculations. Taking into account atomic ther mal motions, dynamic structure factors at 298 K were then calculated b y assuming that atomic displacements are independent and atomic orbita ls follow nuclear movements. Th ree triperiodic systems have been stud ied: silicon, magnesium oxide and beryllium oxide.