Ab initio study of the ground-state potential of XH- anions (X = He, Ne, Ar)

被引：20
|
作者：
Vallet, V
Bendazzoli, GL
Evangelisti, S
机构：
[1] Univ Toulouse 3, UMR 5626, Phys Quant Lab, F-31062 Toulouse, France
[2] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy
来源：
CHEMICAL PHYSICS | 2001年 / 263卷 / 01期
关键词：
D O I：
10.1016/S0301-0104(00)00356-6
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：
The ground-state energy curves of HeH-, NeH- and ArH- have been computed at coupled-cluster level using large basis sets. These dimers are weakly bound systems, due to the interaction between the negative ion H- and the (polarised) rare-gas atom. The Schrodinger equation for the nuclei has been solved, and the energy levels have been computed. The effect of replacing the innermost electrons with pseudopotentials has also been investigated on the heaviest system ArH-. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：33 / 40
页数：8
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