Description of the gauge invariance of molecular magnetic properties of the SF6 molecule

被引：0
|
作者：
Caputo, MC [1 ]
Ferraro, MB [1 ]
机构：
[1] UNIV BUENOS AIRES, FAC CIENCIAS EXACTAS & NAT, DEPT FIS, RA-1428 BUENOS AIRES, DF, ARGENTINA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 364卷 / 01期
基金：
新加坡国家研究基金会;
关键词：
gauge invariance; magnetic shielding tensor; magnetic susceptibility;
D O I：
10.1016/0166-1280(95)04455-8
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 of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular magnetic properties depends on the fulfillment of very general gauge-invariance sum rules and on the quality of the basis set employed.
引用
收藏
页码：69 / 77
页数：9
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