ON THE CALCULATION OF THE HYPERPOLARIZABILITIES OF ORGANIC-MOLECULES BY THE SUM OVER VIRTUAL EXCITED-STATES METHOD

被引：31

作者：

MORLEY, JO ^{[1
]}

PAVLIDES, P ^{[1
]}

PUGH, D ^{[1
]}

机构：

[1] UNIV STRATHCLYDE,DEPT PURE & APPL SCI,GLASGOW G1 1XL,SCOTLAND

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 43卷 / 01期

关键词：

D O I：

10.1002/qua.560430105

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 version of time-dependent perturbation theory commonly used in the calculation of the hyperpolarizabilities of organic molecules through an expansion over electronic excited states is briefly rederived by a direct method, simplified for application to the nonresonant case. The application of the method within the framework of semiempirical quantum theory and singly and doubly excited configuration interaction is described. A particular parametrization of the CNDO/S method (CNDO/VS) that has been successful in estimating molecular beta-values for polar aromatic molecules is reviewed. Applications of the method to the interpretation of the molecular and crystal second-order properties of 2-(alpha-methylbenzylamino)-5-nitropyridine (MBANP) and to the calculation of the gamma-tensor for various types of conjugated compounds are given.

引用

页码：7 / 26

页数：20

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