5 January 2017 Conical intersections S0/S1 of thymine mediating the non-radiative photodestruction of cyclobutane dimers: a CASSCF level study
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Proceedings Volume 10226, 19th International Conference and School on Quantum Electronics: Laser Physics and Applications; 102260S (2017) https://doi.org/10.1117/12.2263479
Event: International Conference and School on Quantum Electronics "Laser Physics and Applications" - ICSQE 2016, 2016, Sozopol, Bulgaria
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.
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P. B. Kancheva, V. B. Delchev, "Conical intersections S0/S1 of thymine mediating the non-radiative photodestruction of cyclobutane dimers: a CASSCF level study", Proc. SPIE 10226, 19th International Conference and School on Quantum Electronics: Laser Physics and Applications, 102260S (5 January 2017); doi: 10.1117/12.2263479; https://doi.org/10.1117/12.2263479
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