Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers: Nonresonant frequency dispersion in polyacetylene

被引：30

作者：

Hasan, M

Kim, SJ

Toto, JL

Kirtman, B

机构：

[1] Department of Chemistry, University of California, Santa Barbara

[2] Department of Chemistry, University of Kuwait, Safat 10360

[3] Department of Chemistry, Han Nam University, Taejeon 300-791

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 01期

关键词：

D O I：

10.1063/1.471863

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：

Nonlinear optical properties of the linear polyenes C4H6 through C30H32 are calculated at frequencies below the first resonance using ab initio time-dependent Hartree-Fock theory. The results are used to determine accurate values for the infinite polymer, polyacetylene, by means of a new extrapolation method. Dispersion coefficients describing the low frequency behavior are obtained for the largest oligomer. (C) 1996 American Institute of Physics.

引用

页码：186 / 191

页数：6

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