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Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2)

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Huang, X. C., Habershon, Scott and Bowman, J. M. (2008) Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2). Chemical Physics Letters, Vol. 450 (No. 4-6). p. 253. doi:10.1016/j.cplett.2007.11.048 ISSN 1873-4448.

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Official URL: http://dx.doi.org/10.1016/j.cplett.2007.11.048

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Abstract

We present a comparison of the infra-red spectra of Cl-(H2O) and H+(H2O)(2) obtained with classical and ring-polymer molecular dynamics with previous quantum calculations. Full-dimensional ab initio-based potential and dipole-moment surfaces are used in these calculations. (C) 2007 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Journal or Publication Title: Chemical Physics Letters
Publisher: Elsevier BV
ISSN: 1873-4448
Official Date: January 2008
Dates:
DateEvent
January 2008Published
Volume: Vol. 450
Number: No. 4-6
Page Range: p. 253
DOI: 10.1016/j.cplett.2007.11.048
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access

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