Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 30, Issue 6, Pages 952-961Publisher
WILEY
DOI: 10.1002/jcc.21117
Keywords
structure of protonated water cluster; anharmonic downward distortion; global exploration of potential energy surface; ab-initio calculation thermodynamic simulation
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Funding
- Japan Society for the Promotion of Science (JSPS)
- JSPS Research Fellowship for Young Scientists
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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. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 952-961, 2009
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