Hybrid procedure of ab initio molecular orbital calculation and Monte Carlo simulation for studying intracluster reactions: Applications to Mg+(H2O)(n)(n=1-4)

被引:29
作者
Asada, T
Iwata, S
机构
[1] Institute for Molecular Science, Myodaiji
关键词
D O I
10.1016/0009-2614(96)00886-X
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
A procedure is developed to investigate intracluster reactions. At each step of a Monte Carlo simulation ab initio molecular orbital calculations are carried out. The procedure is applied to Mg+(H2O)(n) (n = 1-4) clusters at T = 300 K. For n = 1, 2, and 3, during the simulation the structures of the clusters do not deviate much from that of the most stable conformer. For n = 4, however, a six-membered ring found in the most stable conformer is broken in most of the time. As the number of waters increases, the charge fluctuation on the Mg+ ion becomes significant.
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页码:1 / 6
页数:6
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