STATIC 2ND-ORDER POLARIZABILITY CALCULATIONS FOR LARGE MOLECULAR-SYSTEMS

被引：36

作者：

CARDELINO, BH ^{[1
]}

MOORE, CE ^{[1
]}

STICKEL, RE ^{[1
]}

机构：

[1] NASA,GEORGE C MARSHALL SPACE FLIGHT CTR,HUNTSVILLE,AL 35812

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 22期

关键词：

D O I：

10.1021/j100175a043

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：

A procedure to calculate all second-order polarizability tensor elements in static fields has been developed. The calculations are based on semiempirical Hamiltonians (MNDO) that include shaped electric fields. The technique has been applied to mono-, di-, and trisubstituted benzenes incorporating nitro, methyl, and primary and secondary amino groups.

引用

页码：8645 / 8652

页数：8

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