Charge redistribution and electronic polarization in organic molecular crystals

被引：50

作者：

Soos, ZG ^{[1
]}

Tsiper, EV ^{[1
]}

Pascal, RA ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(01)00661-3

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 electronic polarization of organic molecular crystals is obtained using the atom-atom polarizability tensor and charge redistribution in addition to previous theory based on induced dipoles. The dielectric tensors of anthracene and perylenetetracarboxylic acid dianhydride (PTCDA) crystals are successfully related to molecular polarizabilities. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：652 / 658

页数：7

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