Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface

被引：16

作者：

Takayanagi, Toshiyuki ^{[1
]}

Takahashi, Kenta ^{[1
]}

Kakizaki, Akira ^{[1
]}

Shiga, Motoyuki ^{[2
]}

Tachikawa, Masanori ^{[3
]}

机构：

[1] Saitama Univ, Dept Chem, Sakura Ku, Saitama 3388570, Japan

[2] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, Taito Ku, Tokyo 1100015, Japan

[3] Yokohama City Univ, Int Grad Sch Arts & Sci, Quantum Chem Div, Kanazawa Ku, Yokohama, Kanagawa 2360027, Japan

来源：

CHEMICAL PHYSICS | 2009年 / 358卷 / 03期

关键词：

Path-integral molecular dynamics simulation; Hydrated hydrogen chloride cluster; Semiempirical MO theory; PM3-MAIS; Quantum effect; HYPERSPHERE SEARCH METHOD; AB-INITIO; WATER CLUSTERS; INFRARED-SPECTRA; PROTON-TRANSFER; HCL; ICE; DISSOCIATION; MODEL; HF;

D O I：

10.1016/j.chemphys.2009.01.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Path-integral molecular dynamics simulations for the HCl(H2O)(4) 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(H2O)(4) 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. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：196 / 202

页数：7

共 19 条

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