Dynamics of proton recombination with NO3- anion in water clusters

Yifat Miller; R. Benny Gerber

doi:10.1039/b717338p

Dynamics of proton recombination with NO₃^- anion in water clusters

Yifat Miller, R. Benny Gerber

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

27 Scopus citations

Abstract

Recombination events of a proton with NO₃^- at (H ₂O)₈ clusters are studied by molecular dynamics, using "on-the-fly" reliable ab initio MP2 potentials. The main findings are: (1) the lifetime of the ions is less than 1.2 picoseconds; (2) the recombination step invariably involves H₃O⁺, not H ₅O₂⁺; and (3) an essentially unique transition-state structure of H₃O⁺/NO₃ ^- for recombination is found in all cases. Proton migration involves both H₃O⁺ and H₅O₂⁺ species: Grotthuss and other mechanisms contribute.

Original language	English
Pages (from-to)	1091-1093
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	10
Issue number	8
DOIs	https://doi.org/10.1039/b717338p
State	Published - 19 Feb 2008
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1039/b717338p

Cite this

@article{4e0328cb596e44dc99ecc306fbe8e558,

title = "Dynamics of proton recombination with NO3- anion in water clusters",

abstract = "Recombination events of a proton with NO3- at (H 2O)8 clusters are studied by molecular dynamics, using {"}on-the-fly{"} reliable ab initio MP2 potentials. The main findings are: (1) the lifetime of the ions is less than 1.2 picoseconds; (2) the recombination step invariably involves H3O+, not H 5O2+; and (3) an essentially unique transition-state structure of H3O+/NO3 - for recombination is found in all cases. Proton migration involves both H3O+ and H5O2+ species: Grotthuss and other mechanisms contribute.",

author = "Yifat Miller and Gerber, {R. Benny}",

year = "2008",

month = feb,

day = "19",

doi = "10.1039/b717338p",

language = "English",

volume = "10",

pages = "1091--1093",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "8",

}

TY - JOUR

T1 - Dynamics of proton recombination with NO3- anion in water clusters

AU - Miller, Yifat

AU - Gerber, R. Benny

PY - 2008/2/19

Y1 - 2008/2/19

N2 - Recombination events of a proton with NO3- at (H 2O)8 clusters are studied by molecular dynamics, using "on-the-fly" reliable ab initio MP2 potentials. The main findings are: (1) the lifetime of the ions is less than 1.2 picoseconds; (2) the recombination step invariably involves H3O+, not H 5O2+; and (3) an essentially unique transition-state structure of H3O+/NO3 - for recombination is found in all cases. Proton migration involves both H3O+ and H5O2+ species: Grotthuss and other mechanisms contribute.

AB - Recombination events of a proton with NO3- at (H 2O)8 clusters are studied by molecular dynamics, using "on-the-fly" reliable ab initio MP2 potentials. The main findings are: (1) the lifetime of the ions is less than 1.2 picoseconds; (2) the recombination step invariably involves H3O+, not H 5O2+; and (3) an essentially unique transition-state structure of H3O+/NO3 - for recombination is found in all cases. Proton migration involves both H3O+ and H5O2+ species: Grotthuss and other mechanisms contribute.

UR - http://www.scopus.com/inward/record.url?scp=39049130723&partnerID=8YFLogxK

U2 - 10.1039/b717338p

DO - 10.1039/b717338p

M3 - Article

C2 - 18270608

AN - SCOPUS:39049130723

SN - 1463-9076

VL - 10

SP - 1091

EP - 1093

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 8

ER -

Dynamics of proton recombination with NO₃^- anion in water clusters

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this