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

Christie, RA and Jordan, KD (2002) Finite temperature behavior of H⁺(H<inf>2</inf>O)<inf>6</inf> and H⁺(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:	Creators Email Pitt Username ORCID Christie, RA Jordan, KD jordan@pitt.edu JORDAN
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:	22 Jun 2021 12:55
URI:	http://d-scholarship.pitt.edu/id/eprint/17971

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