AB-INITIO FINITE OLIGOMER METHOD FOR NONLINEAR-OPTICAL PROPERTIES OF CONJUGATED POLYMERS - EFFECT OF ELECTRON CORRELATION ON THE STATIC LONGITUDINAL HYPERPOLARIZABILITY OF POLYACETYLENE

被引：105

作者：

TOTO, TT

TOTO, JL

DEMELO, CP

HASAN, M

KIRTMAN, B

机构：

[1] KUWAIT UNIV, DEPT CHEM, SAFAT 10360, KUWAIT

[2] UNIV CALIF SANTA BARBARA, DEPT CHEM, SANTA BARBARA, CA 93106 USA

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 244卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00907-L

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：

We continue our development of the finite oligomer method for computing nonlinear optical properties of conjugated polymers. Using polyacetylene as an example it is shown how the effect of electron correlation on the static longitudinal hyperpolarizability can be accurately determined from calculations on small oligomers.

引用

页码：59 / 64

页数：6

共 33 条

[1] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].