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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
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: |
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| 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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