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Finite temperature behavior of H<sup>+</sup>(H<inf>2</inf>O)<inf>6</inf> and H<sup>+</sup>(H<inf>2</inf>O)<inf>8</inf>

Christie, RA and Jordan, KD (2002) Finite temperature behavior of H<sup>+</sup>(H<inf>2</inf>O)<inf>6</inf> and H<sup>+</sup>(H<inf>2</inf>O)<inf>8</inf>. Journal of Physical Chemistry B, 106 (33). 8376 - 8381. ISSN 1089-5647

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Abstract

The finite temperature behavior of H+(H2O)6 and H+(H2O)8 was investigated. The parallel tempering Monte Carlo simulation with the multistate empirical valence-bond method was used for describing the interactions. The temperature dependence of the constant volume configurational heat capacity, Cv(T), of H+(H2O)8 revealed two sharp transitions, whereas that of H+(H2O)6 was devoid of sharp structure.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Christie, RA
Jordan, KDjordan@pitt.eduJORDAN
Date: 22 August 2002
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 106
Number: 33
Page Range: 8376 - 8381
DOI or Unique Handle: 10.1021/jp0209042
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5647
Date Deposited: 29 Mar 2013 16:31
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17971

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