A STUDY OF THE GROUND AND LOW-LYING STATES OF MGCH4+

被引：30

作者：

BAUSCHLICHER, CW ^{[1
]}

SODUPE, M ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA, DEPT QUIM, UNITAT QUIM FIS, E-08193 BARCELONA, SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 214卷 / 05期

关键词：

D O I：

10.1016/0009-2614(93)85671-A

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 geometries and vibrational frequencies have been computed for the ground and low-lying excited states of MgMH4+. While the ground state and the excited state, derived from exciting the Mg+ 3s-like electron to the 3psigma orbital, have eta3 geometries, the two excited states derived from occupying the Mg 3ppi orbital have eta2 configurations. The binding energies of these eta2 states are significantly larger than that in the ground state.

引用

页码：489 / 494

页数：6

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