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Ab initio path integral simulation of AgOH(H2O)

✍ Scribed by Akihito Koizumi; Kimichi Suzuki; Motoyuki Shiga; Masanori Tachikawa

Book ID: 104577288
Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 331 KB
Volume: 112
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.23174

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✦ Synopsis

Abstract

Ab initio path integral molecular dynamics simulation of MOH(H~2~O) (M = Cu, Ag, and Au) clusters has been performed to analyze how the hydrogen‐bonded proton can be affected by the counter noble metal cation. The CuOH(H~2~O) cluster does not form hydrogen bonded structure even for the static equilibrium structures. Contrary to our previous article of hydrated alkali metal hydroxide clusters (Koizumi et al., J Chem Phys 2011, 134, 031101), proton transferred distribution was not observed because of the high potential barrier heights of MOH(H~2~O). © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

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