Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(HO) on a semiempirical potential energy surface

Takayanagi, Toshiyuki*; Takahashi, Kenta*; Kakizaki, Akira*; Shiga, Motoyuki ; Tachikawa, Masanori*

Path-integral molecular dynamics simulations for the HCl(HO) cluster have been performed on the ground-state potential energy surface directly obtained on-the-fly from semiempirical PM3-MAIS molecular orbital calculations. It is found that the HCl(HO) cluster has structural rearrangement above the temperature of 300 K showing a liquid-like behavior. Quantum mechanical fluctuation of hydrogen nuclei plays a significant role in structural arrangement processes in this cluster.

Language	:	English
Journal	:	Chemical Physics
Volume	:	358
Number	:	3
Pages	:	p.196 - 202
Publication Year/Month	:	2009/04
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Paper URL	:	https://doi.org/10.1016/j.chemphys.2009.01.014
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Keywords	:	no keyword
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Registration No. : AA20090241
JAEA Abstracts No. : 37000986
Paper Submission No. : 5978

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