THE GROUND AND LOW-LYING EXCITED-STATES OF MGH2+

被引：45

作者：

BAUSCHLICHER, CW

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 201卷 / 1-4期

关键词：

D O I：

10.1016/0009-2614(93)85025-J

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 and low-lying states of MgH2+ are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the 2B1 and 2B2 states (relative to their asymptote) are significantly larger than that of the 2A1 ground state. The Mg+ inserts into the H-2 bond for the 2B2 state. The (2)2A1 state is very weakly bound, because the Mg-H-2 repulsion is larger than in the ground state.

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页码：11 / 14

页数：4

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