The electronic structures of infinite linear polymers

被引：42

作者：

Morokuma, Kelji ^{[1
]}

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 6卷 / 03期

关键词：

D O I：

10.1016/0009-2614(70)80213-5

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：

The IIartree-Fock procedure for infinite linear polymers by use of the cyclic boundary condition is formulated and applied to polyethylene in the CNDO/2 approximation. The most stable conformation is found to have the trans zig-zag conformation. in agreement with experiment.

引用

页码：186 / 188

页数：3

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