Parallel tempering Monte Carlo simulations of the water heptamer anion

DeFusco, A and Sommerfeld, T and Jordan, KD (2008) Parallel tempering Monte Carlo simulations of the water heptamer anion. Chemical Physics Letters, 455 (4-6). 135 - 138. ISSN 0009-2614

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Abstract

Parallel tempering Monte Carlo simulations of the water heptamer anion have been performed for temperatures ranging from 42 to 200 K. At low temperatures, a single peak near 250 meV in the electron binding energy distribution is obtained, while at high temperatures a second, weak peak near 450 meV is observed, in good agreement with those observed experimentally. It is further confirmed that the high electron binding energies are due to hydrogen bonding networks with large net dipole moments and, in most cases, also containing a single double-acceptor monomer, while weak electron binding arises from configurations with smaller dipoles. © 2008 Elsevier B.V. All rights reserved.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID DeFusco, A Sommerfeld, T Jordan, KD jordan@pitt.edu JORDAN
Date:	10 April 2008
Date Type:	Publication
Journal or Publication Title:	Chemical Physics Letters
Volume:	455
Number:	4-6
Page Range:	135 - 138
DOI or Unique Handle:	10.1016/j.cplett.2008.02.081
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0009-2614
Date Deposited:	03 May 2013 14:50
Last Modified:	02 Feb 2019 15:56
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/18396

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