Response of the hydrogen bond network to the ionization of bulk water: Ab initio molecular dynamic simulations using H2S(aq)

Liang Chun Lin, Jer Ming Liang, En Ping Lu, Ming Kang Tsai

研究成果: 雜誌貢獻期刊論文同行評審

2 引文 斯高帕斯(Scopus)

摘要

Abstract The H2S+ ligand was used to study the first proton-transfer (PT1) process in microsolvation and aqueous environments. The average time scale of PT1 of (H2O)3+ clusters (ΔtPT1 = 22.8 fs) was notably shorter than that of (H2O)2H2S+ clusters at 79.5 fs. Compared with cationic-water clusters, the smaller potential energy gain observed in the H2S-containing clusters was considered the dominant factor for such slow PT1 dynamics. ΔtPT1 of the [H2S]+(aq) at 106.5 fs was significantly longer than the (H2O)2H2S+ clusters. The stabilization effect resulting from the solvent reorientation and formation of H2S+⋯¯OH2 hemibond interactions was responsible for this delay.

原文英語
文章編號32942
頁(從 - 到)62-67
頁數6
期刊Chemical Physics Letters
630
DOIs
出版狀態已發佈 - 2015 六月 1

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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