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MO STUDIES OF POLYMERS .1. USE OF MNDO TO CALCULATE GEOMETRIES, VIBRATIONAL FREQUENCIES AND THE ELECTRONIC BAND STRUCTURES OF POLYMERS - FORMALISM AND APPLICATION TO POLYETHYLENE

被引：56
作者：
DEWAR, MJS
YAMAGUCHI, Y
SUCK, SH
机构：
[1] UNIV MISSOURI, GRAD CTR CLOUD PHYS RES, ROLLA, MO 65401 USA
[2] UNIV MISSOURI, DEPT PHYS, ROLLA, MO 65401 USA
来源：
CHEMICAL PHYSICS | 1979年 / 43卷 / 02期
关键词：
D O I：
10.1016/0301-0104(79)85183-6
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：
A general treatment of linear polymers is developed using MNDO and the tight binding approximation. Analytical expressions are derived for first derivatives of the energy. These are used to calculate geometries vibration frequencies and elastic moduli. Application of this treatment to polyethylene gave results in good agreement with experiment and also a reasonable account of its electronic band structure. © 1979.
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页码：145 / 156
页数：12
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