2ND-ORDER HYPERPOLARIZABILITY OF PARA-NITROANILINE CALCULATED FROM PERTURBATION-THEORY BASED EXPRESSION USING CNDO-S GENERATED ELECTRONIC STATES

被引：90

作者：

MORRELL, JA

ALBRECHT, AC

机构：

[1] Department of Chemistry, Cornell University, Ithaca

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 64卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)87272-3

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 pertubation theory based expression for the second-order hyperpolarizability (β) of p-nitroaniline is evaluated by direct summation over CNDO/S generated electronics states. Only one (charge transfer) state accounts for 75% of the value calculated using a large subset of possible states, and that value agrees well with experiment. © 1979.

引用

页码：46 / 50

页数：5

共 9 条

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