MG+ -LIGAND BINDING-ENERGIES

被引：91

作者：

BAUSCHLICHER, CW

PARTRIDGE, H

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(91)90344-9

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：

Ab initio calculations are used to optimize the structures and determine the binding energies of Mg+ to a series of ligands. Mg+ bonds electrostatically with benzene, acetone, H-2, CO, and NH3 and a self-consistent-field treatment gives a good description of the bonding. The bonding in MgCN+ and MgCH3+ is largely covalent and a correlated treatment is required.

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页码：129 / 133

页数：5

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