Spin-orbit coupling in complexes of toluene with rare gas atoms
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...
| Glavni autori: | , , , |
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| Format: | Journal article |
| Jezik: | English |
| Izdano: |
AIP Publishing
2007
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| _version_ | 1826270357813723136 |
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| author | Oliver, T Taylor, P Doyle, R Mackenzie, S |
| author_facet | Oliver, T Taylor, P Doyle, R Mackenzie, S |
| author_sort | Oliver, T |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-06T21:39:34Z |
| format | Journal article |
| id | oxford-uuid:47709d1a-8c05-4b7a-a89f-45b9c38e797e |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:39:34Z |
| publishDate | 2007 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | oxford-uuid:47709d1a-8c05-4b7a-a89f-45b9c38e797e2022-03-26T15:20:09ZSpin-orbit coupling in complexes of toluene with rare gas atomsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:47709d1a-8c05-4b7a-a89f-45b9c38e797eEnglishSymplectic Elements at OxfordAIP Publishing2007Oliver, TTaylor, PDoyle, RMackenzie, SThe 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. |
| spellingShingle | Oliver, T Taylor, P Doyle, R Mackenzie, S Spin-orbit coupling in complexes of toluene with rare gas atoms |
| title | Spin-orbit coupling in complexes of toluene with rare gas atoms |
| title_full | Spin-orbit coupling in complexes of toluene with rare gas atoms |
| title_fullStr | Spin-orbit coupling in complexes of toluene with rare gas atoms |
| title_full_unstemmed | Spin-orbit coupling in complexes of toluene with rare gas atoms |
| title_short | Spin-orbit coupling in complexes of toluene with rare gas atoms |
| title_sort | spin orbit coupling in complexes of toluene with rare gas atoms |
| work_keys_str_mv | AT olivert spinorbitcouplingincomplexesoftoluenewithraregasatoms AT taylorp spinorbitcouplingincomplexesoftoluenewithraregasatoms AT doyler spinorbitcouplingincomplexesoftoluenewithraregasatoms AT mackenzies spinorbitcouplingincomplexesoftoluenewithraregasatoms |