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

Chemical Physics

Volumn 358, Issue 3, 2009, Pages 196-202

  Takayanagi, Toshiyuki ^a   Takahashi, Kenta ^a   Kakizaki, Akira ^a   Shiga, Motoyuki ^b   Tachikawa, Masanori ^c  

^a SAITAMA UNIVERSITY   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

Hydrated hydrogen chloride cluster; Path integral molecular dynamics simulation; PM3 MAIS; Quantum effect; Semiempirical MO theory

Indexed keywords

EID: 63449105481     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.01.014     Document Type: Article

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