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

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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.

Original languageEnglish
Article number32942
Pages (from-to)62-67
Number of pages6
JournalChemical Physics Letters
Publication statusPublished - 2015 Jun 1


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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