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

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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
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Chemistry
Journal or Publication Title:	Journal of Chemical Physics
Publisher:	American Institute of Physics
ISSN:	0021-9606
Official Date:	14 July 2007
Dates:	Date Event 14 July 2007 Published
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

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