A Wannier-function-based ab initio Hartree-Fock study of polyethylene

被引：9
|
作者：
Shukla, A
Dolg, M
Stoll, H
机构：
[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[2] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 294卷 / 1-3期
关键词：
D O I：
10.1016/S0009-2614(98)00850-1
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：
We report the extension of our Wannier-function-based ab initio Hartree-Fock approach - meant originally for three-dimensional crystalline insulators - to deal with quasi-one-dimensional periodic systems such as polymers. The system studied is all-transoid polyethylene, and optimized lattice parameters, cohesive energy and the band structure utilizing 6-31G** basis sets are presented. Our results are shown to be in agreement with those obtained with traditional Bloch-orbital-based approaches. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：126 / 134
页数：9
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