Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Clâ(H2O)1-4

Article ID	Journal	Published Year	Pages	File Type
5373991	Chemical Physics	2013	8 Pages	PDF

Abstract

âº PIMD simulations with PM6-DH+ potential are carried out for Clâ(H2O)n clusters. âº The probability for single/multi shell structures is decreased/increased due to NQE. âº The ionic HB strength in the first hydration shell is increasing with cluster size. âº The correlations between Î´ and other vibration motions are discussed.

Keywords

Path integral molecular dynamics Semi-empirical potentials Nuclear quantum effect

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Clâ(H2O)1-4

Authors

Qi Wang, Kimichi Suzuki, Umpei Nagashima, Masanori Tachikawa, Shiwei Yan,