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Theoretical investigation of the H<inf>3</inf>O<sup>+</sup>(H<inf>2</inf>O)<inf>4</inf> cluster

Christie, RA and Jordan, KD (2001) Theoretical investigation of the H<inf>3</inf>O<sup>+</sup>(H<inf>2</inf>O)<inf>4</inf> cluster. Journal of Physical Chemistry A, 105 (32). 7551 - 7558. ISSN 1089-5639

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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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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Christie, RA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 16 August 2001
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 105
Number: 32
Page Range: 7551 - 7558
DOI or Unique Handle: 10.1021/jp011241b
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 12 Nov 2012 15:11
Last Modified: 22 Jun 2021 12:55


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