Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO-center dot(H2O)(n) and ClO center dot(H2O)n n=1-4 clusters

Jingwei Guo; Mark J. Watkins; Klaus Mueller-Dethlefs; Caroline E. H. Dessent

doi:10.1016/j.cplett.2006.08.005

Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO-center dot(H2O)(n) and ClO center dot(H2O)n n=1-4 clusters

Jingwei Guo, Mark J. Watkins, Klaus Mueller-Dethlefs, Caroline E. H. Dessent

Chemistry

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

Abstract

Counterpoise corrected geometries, absolute energies, and vertical detachment energies of the ClO- center dot (H2O)(n) n = 1-4 clusters were determined for the first time using high-level ab initio [up to CCSD(T)] and density functional theory calculations. For the n > 1 clusters, a number of low-energy, isomeric structures are obtained. The global minima structures are characterized by water hydrogen bonds to the oxygen of ClO-, with the CI protruding from the cluster surface. By contrast, the neutral ClO center dot (H2O)(n) n = 1-4 cluster structures are controlled by water-water interactions, with ClO being only weakly bound. Implications for the atmospheric chemistry and photodetachment spectroscopy of these species are briefly discussed. (c) 2006 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	32-37
Number of pages	6
Journal	Chemical Physics Letters
Volume	429
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.08.005
Publication status	Published - 29 Sept 2006

Keywords

ZEKE-PHOTOELECTRON-SPECTROSCOPY
EXCITED-STATES
GAS-PHASE
WATER
CLO
COMPLEX
OCLO
IONS

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10.1016/j.cplett.2006.08.005

Cite this

@article{61c1d5601846417795a661a42621cfc5,

title = "Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO-center dot(H2O)(n) and ClO center dot(H2O)n n=1-4 clusters",

abstract = "Counterpoise corrected geometries, absolute energies, and vertical detachment energies of the ClO- center dot (H2O)(n) n = 1-4 clusters were determined for the first time using high-level ab initio [up to CCSD(T)] and density functional theory calculations. For the n > 1 clusters, a number of low-energy, isomeric structures are obtained. The global minima structures are characterized by water hydrogen bonds to the oxygen of ClO-, with the CI protruding from the cluster surface. By contrast, the neutral ClO center dot (H2O)(n) n = 1-4 cluster structures are controlled by water-water interactions, with ClO being only weakly bound. Implications for the atmospheric chemistry and photodetachment spectroscopy of these species are briefly discussed. (c) 2006 Elsevier B.V. All rights reserved.",

keywords = "ZEKE-PHOTOELECTRON-SPECTROSCOPY, EXCITED-STATES, GAS-PHASE, WATER, CLO, COMPLEX, OCLO, IONS",

author = "Jingwei Guo and Watkins, {Mark J.} and Klaus Mueller-Dethlefs and Dessent, {Caroline E. H.}",

year = "2006",

month = sep,

day = "29",

doi = "10.1016/j.cplett.2006.08.005",

language = "English",

volume = "429",

pages = "32--37",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO-center dot(H2O)(n) and ClO center dot(H2O)n n=1-4 clusters. / Guo, Jingwei; Watkins, Mark J.; Mueller-Dethlefs, Klaus et al.
In: Chemical Physics Letters, Vol. 429, No. 1-3, 29.09.2006, p. 32-37.

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

TY - JOUR

T1 - Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO-center dot(H2O)(n) and ClO center dot(H2O)n n=1-4 clusters

AU - Guo, Jingwei

AU - Watkins, Mark J.

AU - Mueller-Dethlefs, Klaus

AU - Dessent, Caroline E. H.

PY - 2006/9/29

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AB - Counterpoise corrected geometries, absolute energies, and vertical detachment energies of the ClO- center dot (H2O)(n) n = 1-4 clusters were determined for the first time using high-level ab initio [up to CCSD(T)] and density functional theory calculations. For the n > 1 clusters, a number of low-energy, isomeric structures are obtained. The global minima structures are characterized by water hydrogen bonds to the oxygen of ClO-, with the CI protruding from the cluster surface. By contrast, the neutral ClO center dot (H2O)(n) n = 1-4 cluster structures are controlled by water-water interactions, with ClO being only weakly bound. Implications for the atmospheric chemistry and photodetachment spectroscopy of these species are briefly discussed. (c) 2006 Elsevier B.V. All rights reserved.

KW - ZEKE-PHOTOELECTRON-SPECTROSCOPY

KW - EXCITED-STATES

KW - GAS-PHASE

KW - WATER

KW - CLO

KW - COMPLEX

KW - OCLO

KW - IONS

U2 - 10.1016/j.cplett.2006.08.005

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