STABLE STRUCTURES OF NA(H2O)(N) (N=1-3) CLUSTERS BY AB-INITIO SIMULATED ANNEALING

被引：0
|
作者：
ISHIKAWA, Y
BINNING, RC
SEKINO, H
机构：
[1] UNIV PUERTO RICO, CHEM PHYS PROGRAM, SAN JUAN, PR 00931 USA
[2] ANALATOM, SUNNYVALE, CA 94089 USA
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年
关键词：
D O I：
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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：
Minimum-energy structures of clusters of one sodium atom and as many as three water molecules have been calculated by combining the method of ab initio Monte Carlo simulated annealing with conventional optimization methods. 6-31G* basis sets have been employed, and each structure was optimized at the MP2 (frozen core) level of theory. (C) 1995 John Wiley & Sons, Inc.
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页码：669 / 674
页数：6
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