SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES FOR HG2

被引：24

作者：

BALASUBRAMANIAN, K

DAS, KK

LIAO, DW

机构：

[1] Department of Chemistry, Arizona State University, Tempe

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 195卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(92)85549-P

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 compute the spectroscopic constants and potential energy curves of Hg2 using relativistic ab initio complete active space multi-configuration self-consistent field followed by first-, second-order configuration interaction and relativistic configuration interaction calculations. Our computed constants are compared with known experimental data for which the agreement is good. We have computed the properties of several excited states of Hg2, some of which are yet to be observed.

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页码：487 / 493

页数：7

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