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Proceedings Paper

Conical intersections S0/S1 of thymine mediating the non-radiative photodestruction of cyclobutane dimers: a CASSCF level study
Author(s): P. B. Kancheva; V. B. Delchev
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Paper Abstract

Three new conical intersections S0/S1 (cis-anti, trans-syn and trans-anti) were fond which mediate the processes of photo-induced formation of cyclobutane thymine dimers. Their structures were optimized at the CASSCF(2,2) (Complete Active Space Self Consistent Field method) level of theory with the minimal bases set STO-3G*. The geometries were explored with respect to their structural and electron features. The found conical intersections S0/S1 give a clear indication that they could be included in the internal conversions of the 1ππ* excited states of the stacked dimers to cyclobutane photodimers and vice versa.

Paper Details

Date Published: 5 January 2017
PDF: 7 pages
Proc. SPIE 10226, 19th International Conference and School on Quantum Electronics: Laser Physics and Applications, 102260S (5 January 2017); doi: 10.1117/12.2263479
Show Author Affiliations
P. B. Kancheva, Univ. of Plovdiv (Bulgaria)
V. B. Delchev, Univ. of Plovdiv (Bulgaria)


Published in SPIE Proceedings Vol. 10226:
19th International Conference and School on Quantum Electronics: Laser Physics and Applications
Tanja Dreischuh; Sanka Gateva; Albena Daskalova; Alexandros Serafetinides, Editor(s)

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