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Spin-orbit coupling in complexes of toluene with rare gas atoms

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Spin-orbit coupling in complexes of toluene with rare gas atoms. / Oliver, Thomas A A; Doyle, Richard J; Mackenzie, Stuart R.

In: Journal of Chemical Physics, Vol. 127, No. 2, 14.07.2007, p. 024301.

Research output: Contribution to journalArticle

Harvard

Oliver, TAA, Doyle, RJ & Mackenzie, SR 2007, 'Spin-orbit coupling in complexes of toluene with rare gas atoms', Journal of Chemical Physics, vol. 127, no. 2, pp. 024301. https://doi.org/10.1063/1.2748395

APA

Oliver, T. A. A., Doyle, R. J., & Mackenzie, S. R. (2007). Spin-orbit coupling in complexes of toluene with rare gas atoms. Journal of Chemical Physics, 127(2), 024301. https://doi.org/10.1063/1.2748395

Vancouver

Oliver TAA, Doyle RJ, Mackenzie SR. Spin-orbit coupling in complexes of toluene with rare gas atoms. Journal of Chemical Physics. 2007 Jul 14;127(2):024301. https://doi.org/10.1063/1.2748395

Author

Oliver, Thomas A A ; Doyle, Richard J ; Mackenzie, Stuart R. / Spin-orbit coupling in complexes of toluene with rare gas atoms. In: Journal of Chemical Physics. 2007 ; Vol. 127, No. 2. pp. 024301.

Bibtex

@article{9cf4d597b05f4d4fa46a0b7493e16d88,
title = "Spin-orbit coupling in complexes of toluene with rare gas atoms",
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 et al., 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.",
author = "Oliver, {Thomas A A} and Doyle, {Richard J} and Mackenzie, {Stuart R}",
year = "2007",
month = "7",
day = "14",
doi = "10.1063/1.2748395",
language = "English",
volume = "127",
pages = "024301",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics (AIP)",
number = "2",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - Spin-orbit coupling in complexes of toluene with rare gas atoms

AU - Oliver, Thomas A A

AU - Doyle, Richard J

AU - Mackenzie, Stuart R

PY - 2007/7/14

Y1 - 2007/7/14

N2 - 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 et al., 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.

AB - 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 et al., 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.

U2 - 10.1063/1.2748395

DO - 10.1063/1.2748395

M3 - Article

VL - 127

SP - 024301

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -