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

doi:10.1016/j.cplett.2015.04.034

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^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

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 (Δt_PT1 = 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. Δt_PT1 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 language	English
Article number	32942
Pages (from-to)	62-67
Number of pages	6
Journal	Chemical Physics Letters
Volume	630
DOIs	https://doi.org/10.1016/j.cplett.2015.04.034
Publication status	Published - 2015 Jun 1

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2015.04.034

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

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.",

author = "Lin, {Liang Chun} and Liang, {Jer Ming} and Lu, {En Ping} and Tsai, {Ming Kang}",

year = "2015",

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doi = "10.1016/j.cplett.2015.04.034",

language = "English",

volume = "630",

pages = "62--67",

journal = "Chemical Physics Letters",

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}

TY - JOUR

T1 - Response of the hydrogen bond network to the ionization of bulk water

T2 - Ab initio molecular dynamic simulations using H2S(aq)

AU - Lin, Liang Chun

AU - Liang, Jer Ming

AU - Lu, En Ping

AU - Tsai, Ming Kang

PY - 2015/6/1

Y1 - 2015/6/1

N2 - 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.

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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JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 32942

ER -

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

Abstract

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