AB-INITIO INVESTIGATION OF THE STATIC POLARIZABILITY OF PLANAR AND TWISTED INFINITE POLYTHIOPHENE CHAINS

被引：0
|
作者：
MOSLEY, DH
FRIPIAT, JG
CHAMPAGNE, B
ANDRE, JM
机构：
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年
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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：
In this paper we investigate the electronic structure and the static longitudinal polarizability of regular finite and infinite chains of polythiophene at the ab initio Hartree-Fock level. The effects of the inclusion of polarization functions in the basis set and the influence of introducing a torsional twist between adjacent rings are considered. (C) 1994 John Wiley & Sons, Inc.
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页码：451 / 467
页数：17
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