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Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface |
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| Authors: | Toshiyuki Takayanagi Kenta Takahashi Akira Kakizaki Motoyuki Shiga Masanori Tachikawa |
| Affiliation: | 1. Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570, Japan;2. Center for Computational Science and E-systems, Japan Atomic Energy Agency, Higashi-Ueno 6-9-3, Taito-ku, Tokyo 110-0015, Japan;3. Quantum Chemistry Division, International Graduate School of Arts and Sciences, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan |
| Abstract: | 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. |
| Keywords: | Path-integral molecular dynamics simulation Hydrated hydrogen chloride cluster Semiempirical MO theory PM3-MAIS Quantum effect |
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