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Spin-orbit coupling in complexes of toluene with rare gas atoms
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Oliver, Thomas A. A., Taylor, Peter R., Doyle, Richard J. and Mackenzie, Stuart R. (2007) Spin-orbit coupling in complexes of toluene with rare gas atoms. Journal of Chemical Physics, Vol.127 (No.2). Article: 024301. doi:10.1063/1.2748395 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2748395
Abstract
The potential energy surfaces (PESs) and S-1-T-1 spin-orbit coupling matrix element (SOCME) surfaces are investigated for the toluene-X weakly bound clusters (X=Ne, Ar, and Kr). Calculations of the vibrational wave functions using a one-dimensional stretch model are presented and used to determine vibrationally averaged values of the SOCMEs. Our ab initio theoretical results compare well with intersystem crossing rates derived from recent experimental fluorescence lifetime data [Doyle , J. Chem. Phys. 122, 194315 (2005)]. Vibrational averaging is shown to change the absolute magnitude of the calculated SOCMEs, but the ratio between them remains very similar to that of the single-point values calculated at the minima of the PESs. (C) 2007 American Institute of Physics.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 14 July 2007 | ||||
Dates: |
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Volume: | Vol.127 | ||||
Number: | No.2 | ||||
Number of Pages: | 5 | ||||
Page Range: | Article: 024301 | ||||
DOI: | 10.1063/1.2748395 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
Data sourced from Thomson Reuters' Web of Knowledge
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