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Theoretical Investigation of the H₃O⁺(H₂O)₄ Cluster

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R. A. Christie and K. D. Jordan*

Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260

J. Phys. Chem. A, 2001, 105 (32), pp 7551–7558

DOI: 10.1021/jp011241b

Publication Date (Web): July 26, 2001

Section:

General Physical Chemistry

Abstract

The low-lying minima on the Born−Oppenheimer potential energy surface of the H₃O⁺(H₂O)₄ cluster are investigated by effective valence bond (EVB), density functional, and MP2 methods. Although Becke3LYP and MP2 calculations predict the same global minimum structure, the relative energies of various structures obtained by these two approaches differ by up to 1.7 kcal/mol. Even larger differences are found between the relative energies calculated at the EVB and MP2 levels of theory. Vibrational spectra are calculated for each of the minimum energy species.

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This article has been cited by 16 ACS Journal articles (5 most recent appear below).

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Ab Initio and DFT Studies on Methanol−Water Clusters
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  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links