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
收藏
页码：518 / 522
页数：5
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