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Structural changes of 1,2-diphenoxyethane upon electronic excitation from a combined Franck-Condon/rotational constants fit.
- Source :
-
Journal of Molecular Structure . Dec2022, Vol. 1270, pN.PAG-N.PAG. 1p. - Publication Year :
- 2022
-
Abstract
- • The geometry changes of the tgt - and the ttt -rotamer of 1,2-diphenoxyethane have been determined from a combined fit of rotation al constants and fluorescence emission intensities from several vibronic bands. • The geometry changes are compared to the results of ab initio calculations at the spin-component-scaled approximate coupled cluster singles and doubles (CC2) level of theory. • The excitonic splitting of the origins of both rotamers has been determined from ab initio calculations. The geometry changes of the tgt - and the ttt -rotamer of 1,2-diphenoxyethane were determined from a combined fit of line intensities in fluorescence emission spectra, obtained via pumping different vibronic transition, and the changes of rotational constants upon electronic excitation, which were taken from [E.G. Buchanan, P.S. Walsh, D.F. Plusquellic, T.S. Zwier, J. Chem. Phys. 138 (2013) 204313]. The so determined geometry changes are compared to the results of ab initio spin-component-scaled approximate coupled cluster singles and doubles (SCS-CC2) calculations. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00222860
- Volume :
- 1270
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure
- Publication Type :
- Academic Journal
- Accession number :
- 159691918
- Full Text :
- https://doi.org/10.1016/j.molstruc.2022.133896