MAGNETIC AND ELECTRICAL-PROPERTIES OF BENZENE

被引：32

作者：

AUGSPURGER, JD

DYKSTRA, CE

机构：

[1] Department of Chemistry, Indiana University-Purdue University at Indianapolis, Indianapolis, IN, 46205

来源：

MOLECULAR PHYSICS | 1992年 / 76卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268979200101281

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：

Ab initio calculations have been carried out to obtain an extensive set of electromagnetic response properties of benzene so as to provide a more complete picture of the responses to external fields by this prototype aromatic molecule. Permanent electrical moments and polarizabilities were obtained, and two moment representations of benzene's charge field are compared with the charge field obtained from the ab initio wavefunction. Chemical shielding tensors and the shielding polarizabilities have been calculated to provide a base of information for assessing electrical influence on chemical shifts. Magnetic susceptibilities and susceptibility polarizabilities are also among the properties discussed.

引用

页码：229 / 237

页数：9

共 33 条

[1] MEASUREMENT OF DISPERSION IN POLARIZABILITY ANISOTROPIES [J].