Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential

Robert Buesnel; Ian H. Hillier; Andrew J. Masters

Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential

Robert Buesnel, Ian H. Hillier, Andrew J. Masters

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

Abstract

Molecular dynamics simulations of small HCl/nH2O clusters using the AM1/MNDO potential were carried out to determine the smallest clusters for which ionization of HCl occurred. A value of n of 6 was found which suggests that HCl is ionically soluble on the surface of ice, where there is sufficient fluidity of the water molecules for dissociation to occur. © 1995.

Original language	English
Pages (from-to)	391-394
Number of pages	3
Journal	Chemical Physics Letters
Volume	247
Issue number	4-6
Publication status	Published - 29 Dec 1995

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title = "Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential",

abstract = "Molecular dynamics simulations of small HCl/nH2O clusters using the AM1/MNDO potential were carried out to determine the smallest clusters for which ionization of HCl occurred. A value of n of 6 was found which suggests that HCl is ionically soluble on the surface of ice, where there is sufficient fluidity of the water molecules for dissociation to occur. {\textcopyright} 1995.",

author = "Robert Buesnel and Hillier, {Ian H.} and Masters, {Andrew J.}",

year = "1995",

month = dec,

day = "29",

language = "English",

volume = "247",

pages = "391--394",

journal = "Chemical Physics Letters",

issn = "1873-4448",

publisher = "Elsevier BV",

number = "4-6",

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TY - JOUR

T1 - Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential

AU - Buesnel, Robert

AU - Hillier, Ian H.

AU - Masters, Andrew J.

PY - 1995/12/29

Y1 - 1995/12/29

N2 - Molecular dynamics simulations of small HCl/nH2O clusters using the AM1/MNDO potential were carried out to determine the smallest clusters for which ionization of HCl occurred. A value of n of 6 was found which suggests that HCl is ionically soluble on the surface of ice, where there is sufficient fluidity of the water molecules for dissociation to occur. © 1995.

AB - Molecular dynamics simulations of small HCl/nH2O clusters using the AM1/MNDO potential were carried out to determine the smallest clusters for which ionization of HCl occurred. A value of n of 6 was found which suggests that HCl is ionically soluble on the surface of ice, where there is sufficient fluidity of the water molecules for dissociation to occur. © 1995.

M3 - Article

SN - 1873-4448

VL - 247

SP - 391

EP - 394

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential

Abstract

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