Response of the hydrogen bond network to the ionization of bulk water: ab initio molecular dynamic simulations using H2S(aq)
作者： Liang-Chun Lin , Jer-Ming Liang , En-Ping Lu , Ming-Kang Tsai
DOI: 10.1016/J.CPLETT.2015.04.034
关键词: Molecular dynamics 、 Aqueous solution 、 Hydrogen bond 、 Solvent 、 Potential energy 、 Ionization 、 Crystallography 、 Ab initio 、 Chemistry 、 Ligand
摘要: Abstract The H 2 S + ligand was used to study the first proton-transfer (PT1) process in microsolvation and aqueous environments. average time scale of PT1 (H O) 3 clusters (Δ t = 22.8 fs) notably shorter than that at 79.5 fs. Compared with cationic-water clusters, smaller potential energy gain observed S-containing considered dominant factor for such slow dynamics. Δ [H S] (aq) 106.5 fs significantly longer clusters. stabilization effect resulting from solvent reorientation formation ⋯OH hemibond interactions responsible this delay.
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