Microscopic solvation of anions in water clusters

Jaime E. Combariza; Neil R. Kestner; Joshua Jortner

doi:10.1016/0009-2614(93)85592-C

Microscopic solvation of anions in water clusters

Jaime E. Combariza^*
, Neil R. Kestner
, Joshua Jortner

^*Corresponding author for this work

School of Chemistry

Louisiana State University

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

81 Scopus citations

Abstract

We have studied the structure and energies of halide anion-water clusters X^- (H₂O)_n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.

Original language	English
Pages (from-to)	423-428
Number of pages	6
Journal	Chemical Physics Letters
Volume	203
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(93)85592-C
State	Published - 26 Feb 1993

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abstract = "We have studied the structure and energies of halide anion-water clusters X- (H2O)n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.",

author = "Combariza, \{Jaime E.\} and Kestner, \{Neil R.\} and Joshua Jortner",

year = "1993",

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T1 - Microscopic solvation of anions in water clusters

AU - Combariza, Jaime E.

AU - Kestner, Neil R.

AU - Jortner, Joshua

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Y1 - 1993/2/26

N2 - We have studied the structure and energies of halide anion-water clusters X- (H2O)n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.

AB - We have studied the structure and energies of halide anion-water clusters X- (H2O)n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Microscopic solvation of anions in water clusters

Abstract

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