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Ab initio path integral simulation of AgOH(H 2 O)
Author(s) -
Koizumi Akihito,
Suzuki Kimichi,
Shiga Motoyuki,
Tachikawa Masanori
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23174
Subject(s) - chemistry , ab initio , proton , hydroxide , cluster (spacecraft) , alkali metal , molecular dynamics , metal , path integral formulation , hydrogen , computational chemistry , ab initio quantum chemistry methods , hydrogen bond , coupled cluster , path (computing) , quantum , crystallography , chemical physics , molecule , physics , inorganic chemistry , quantum mechanics , organic chemistry , computer science , programming language
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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