Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation

S. Osuna; M. Swart; E.J. Baerends; F.M. Bickelhaupt; M. Sola

doi:10.1002/cphc.200900480

Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation

S. Osuna, M. Swart, E.J. Baerends, F.M. Bickelhaupt, M. Sola

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Herein we report density functional calculations of homolytic and heterolytic dissociation energies of the diatomic alkalimetal halides MX (M = Li, Na, K, Rb, and Cs and X = F, CI, Br, I, and At) and their corresponding microsolvated structures MX·(H

Original language	English
Pages (from-to)	2955-65
Journal	ChemPhysChem
Volume	10
Issue number	17
DOIs	https://doi.org/10.1002/cphc.200900480
Publication status	Published - 2009

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10.1002/cphc.200900480

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title = "Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation",

abstract = "Herein we report density functional calculations of homolytic and heterolytic dissociation energies of the diatomic alkalimetal halides MX (M = Li, Na, K, Rb, and Cs and X = F, CI, Br, I, and At) and their corresponding microsolvated structures MX·(H",

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AU - Swart, M.

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AU - Bickelhaupt, F.M.

AU - Sola, M.

PY - 2009

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AB - Herein we report density functional calculations of homolytic and heterolytic dissociation energies of the diatomic alkalimetal halides MX (M = Li, Na, K, Rb, and Cs and X = F, CI, Br, I, and At) and their corresponding microsolvated structures MX·(H

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DO - 10.1002/cphc.200900480

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EP - 2965

JO - ChemPhysChem

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Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation

Abstract

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