AN ELECTRON-GAS CALCULATION OF THE NUCLEAR MAGNETIC SHIELDING TENSOR OF 3-SIGMA-U+H-2

被引：10

作者：

GRAYCE, CJ

HARRIS, RA

机构：

[1] Department of Chemistry, University of California at Berkeley, Berkeley, CA

来源：

MOLECULAR PHYSICS | 1991年 / 72卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268979100100401

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：

We calculate the interaction nuclear magnetic shielding tensor for the 3-SIGMA-u+ state of H-2, using the electron gas theory that we have presented previously. We confirm the finite direct contribution of the exchange energy, and our general results agree qualitatively with a simple Heitler-London calculation. Comparison with experimentally derived results for Xe-129 suggest that an electron gas calculation on that system would be valuable.

引用

页码：523 / 535

页数：13

共 24 条

[1] INTERATOMIC POTENTIALS FOR KRYPTON AND XENON [J].