THE CALCULATION OF HYPERPOLARIZABILITIES OF ORGANIC-MOLECULES

被引：17

作者：

MASLIANITSIN, IA ^{[1
]}

SHIGORIN, VD ^{[1
]}

SHIPULO, GP ^{[1
]}

机构：

[1] RUSSIAN ACAD SCI,INST GEN PHYS,38 VAVILOV ST,MOSCOW 117942,USSR

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(92)86064-O

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：

First-order hyperpolarizabilities-beta of some organic molecules are calculated by the CNDO/S-CI method, with an account taken of intermolecular interactions. The molecular hyperpolarizability is shown to deviate by more than one order of magnitude because of these interactions. The results, obtained by both the sum-over-state approach and the finite field method, indicate the practical equivalence of the two methods.

引用

页码：355 / 358

页数：4

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