Automated exploration of stable isomers of H+(H2O)n (n = 5–7) via ab initio calculations: An application of the anharmonic downward distortion following algorithm
Automated exploration of stable isomers of H+(H2O)n (n = 5–7) via ab initio calculations: An application of the anharmonic downward distortion following algorithm
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DOI：
10.1002/jcc.21117
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发表时间：
2009-04
影响因子：
3
通讯作者：
Yi Luo;S. Maeda;K. Ohno
中科院分区：
文献类型：
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作者：
Yi Luo;S. Maeda;K. Ohno
用非简谐向下变形跟踪算法，在从头算势能面上研究了质子化水团簇H+(H2O)n(n=5-7)的异构体。自动探索法共确定了n=5、6和7的9个、24个和131个异构体，所有已知的重要异构体均已包含在本结果中。此外，在叠加法和现有同分异构体的基础上，通过热力学模拟可以再现实验研究中观察到的依赖于n和温度的结构转变。#2008威利期刊，Inc.《康普特化学》，2009
Isomers of protonated water clusters H+(H2O)n (n = 5–7) have been explored on ab initio potential energy surfaces by means of the anharmonic downward distortion following algorithm. Totally, 9, 24, and 131 isomers for n = 5, 6, and 7, respectively, were located by the automatic exploration, and all of known important isomers previously reported by conventional geometry optimization approaches have been included in the present results. Moreover, structure transitions depending on n and temperature, which were observed by experimental studies, could be reproduced via thermodynamic simulation on the basis of the superposition approach and the present isomer sets. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009