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
收藏
页码：196 / 202
页数：7
相关论文
共 50 条
  • [1] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations
    Sugawara, Shuichi
    Yoshikawa, Takehiro
    Takayanagi, Toshiyuki
    Tachikawa, Masanori
    CHEMICAL PHYSICS LETTERS, 2011, 501 (4-6) : 238 - 244
  • [2] Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H2SO4•(H2O)n (n=1-6) on semiempirical PM6 potential surfaces
    Kakizaki, Akira
    Motegi, Haruki
    Yoshikawa, Takehiro
    Takayanagi, Toshiyuki
    Shiga, Motoyuki
    Tachikawa, Masanori
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 901 (1-3): : 1 - 8
  • [3] Evidence of a liquid liquid phase transition in H2O and D2O from path-integral molecular dynamics simulations
    Eltareb, Ali
    Lopez, Gustavo E.
    Giovambattista, Nicolas
    SCIENTIFIC REPORTS, 2022, 12 (01):
  • [4] Path-integral molecular dynamics simulations for water anion clusters (H2O)5- and (D2O)5-
    Takayanagi, Toshiyuki
    Yoshikawa, Takehiro
    Motegi, Haruki
    Shiga, Motoyuki
    CHEMICAL PHYSICS LETTERS, 2009, 482 (4-6) : 195 - 200
  • [5] Path Integral Molecular Dynamics Study on NH4+ (H2O)
    Kuwahata, Kazuaki
    Tachikawa, Masanori
    FEW-BODY SYSTEMS, 2021, 62 (04)
  • [6] Path-integral molecular dynamics simulations of glycine•(H2O)n (n=1-7) clusters on semi-empirical PM6 potential energy surfaces
    Yoshikawa, Takehiro
    Motegi, Haruki
    Kakizaki, Akira
    Takayanagi, Toshiyuki
    Shiga, Motoyuki
    Tachikawa, Masanori
    CHEMICAL PHYSICS, 2009, 365 (1-2) : 60 - 68
  • [7] A global coupled cluster potential energy surface for HCl plus OH ⇆ Cl + H2O
    Zuo, Junxiang
    Zhao, Bin
    Guo, Hua
    Xie, Daiqian
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (15) : 9770 - 9777
  • [8] Isotope effect of hydrated clusters of hydrogen chloride, HCl(H2O)n and DCl(H2O)n (n = 0-4):: application of dynamic extended molecular orbital method
    Tachikawa, M
    Mori, K
    Osamura, Y
    MOLECULAR PHYSICS, 1999, 96 (08) : 1207 - 1215
  • [9] Photochemistry of HCl(H2O)4:: Cluster model of the photodetachment of the chloride anion in water
    Sobolewski, AL
    Domcke, W
    JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (10): : 1557 - 1562
  • [10] Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1-5
    Re, S
    Osamura, Y
    Suzuki, Y
    Schaefer, HF
    JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (03): : 973 - 977
12345