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Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H$$_2$$O)$$_4$$ on a semiempirical potential energy surface

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

Path-integral molecular dynamics simulations for the HCl(H$$_2$$O)$$_4$$ 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(H$$_2$$O)$$_4$$ 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.

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Category:Chemistry, Physical

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