Calculation of frequency-dependent polarizabilities of quasi-one-dimensional systems

被引：9

作者：

Gu, FL

Otto, P

Ladik, J

机构：

[1] Department of Theoretical Chemistry, Friedrich-Alexander University, Erlangen-Nürnberg, D-91058, Erlangen

来源：

JOURNAL OF MOLECULAR MODELING | 1997年 / 3卷 / 04期

关键词：

frequency-dependent polarizabilities; quasi-one-dimensional systems; nonlinear optics; coupled Hartree-Fock method;

D O I：

10.1007/s008940050030

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Calculations of frequency-dependent polarizabilities of quasi-one-dimensional systems are reported using the coupled Hartree-Fock method recently developed for polymers. Computations have been performed for infinite model chains of hydrogen and water molecules, respectively. The frequency dispersions applying different basis sets agree very well with theoretical results in the literature both for the chain and the respective molecule. In addition the dynamic polarizabilities of the conjugated periodic systems polyacetylene, polycarbonitrile and polyaziridine have been investigated.

引用

页码：182 / 192

页数：11

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