POTENTIAL-ENERGY SURFACE OF THE AL+(H2O) CLUSTER

被引：31

作者：

HRUSAK, J

STOCKIGT, D

SCHWARZ, H

机构：

[1] Institut für Organische Chemie der Technischen Universität Berlin, D-10623 Berlin

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00294-0

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 reaction of 'bare' Al+ with water has been examined by ab initio MP2 and QCISD(T) methods. The Al(H2O)+ adduct is found to correspond to the global minimum with a bond dissociation energy of BDE = 28.8 kcal/mol. The inserted HAlOH+ isomer is less stable by 8.6 kcal/mol. Both isomers are separated by a significant barrier (63.8 kcal/mol) and thus should exist as solitary molecules in the gas phase.

引用

页码：518 / 522

页数：5

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