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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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
Volume630
DOIs
Publication statusPublished - 2015 Jun 1

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Proton transfer
Potential energy
Ionization
Molecular dynamics
Hydrogen bonds
Stabilization
hydrogen bonds
molecular dynamics
Ligands
ionization
Water
Computer simulation
water
simulation
retraining
stabilization
potential energy
ligands
protons
interactions

ASJC Scopus subject areas

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

Cite this

Response of the hydrogen bond network to the ionization of bulk water : Ab initio molecular dynamic simulations using H2S(aq). / Lin, Liang Chun; Liang, Jer Ming; Lu, En Ping; Tsai, Ming Kang.

In: Chemical Physics Letters, Vol. 630, 32942, 01.06.2015, p. 62-67.

Research output: Contribution to journalArticle

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AB - 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.

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