All-electrons band structure of polyethylene in the nearest cell approximation

被引：53

作者：

Andre, J. -M ^{[1
,2
]}

Leroy, G. ^{[2
]}

机构：

[1] IBM Corp, Res Lab, San Jose, CA 95114 USA

[2] Lab Chim Quantique, Kapeldreef, Egenhoven Hever, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 02期

关键词：

D O I：

10.1016/0009-2614(70)80004-5

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：

All-electrons calculations of the band structure of an ideal polyethylene chain are presented. The valence bands are shown to be fairly independent of the choice of basis sets while the conduction states are very sensitive to the size of basis sets.

引用

页码：71 / 74

页数：4