Ab initio path integral simulation of AgOH(HO)

Koizumi, Akihito*; Suzuki, Kimichi*; Shiga, Motoyuki ; Tachikawa, Masanori*

Ab initio path integral molecular dynamics simulation of MOH(HO) (M= Cu, Ag, and Au) clusters has been carried out to analyze how the hydrogen-bonded proton can be affected by the counter noble metal cation. The CuOH(HO) cluster forms no hydrogen bonded structure even for the static equilibrium structures. Contrary to our previous paper of hydrated alkali metal hydroxide clusters, proton transferred distribution was not observed because of the high potential barrier heights of MOH(HO).

Language	:	English
Journal	:	International Journal of Quantum Chemistry
Volume	:	112
Number	:	1
Pages	:	p.136 - 139
Publication Year/Month	:	2012/01
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Paper URL	:	https://doi.org/10.1002/qua.23174
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Registration No. : AA20110786
JAEA Abstracts No. : 40000450
Paper Submission No. : 10350

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