Conical intersections S0/S1 of thymine mediating the non-radiative photodestruction of cyclobutane dimers: a CASSCF level study

P. B. Kancheva; V. B. Delchev

doi:10.1117/12.2263479

5 January 2017 Conical intersections S₀/S₁ of thymine mediating the non-radiative photodestruction of cyclobutane dimers: a CASSCF level study

P. B. Kancheva, V. B. Delchev

Author Affiliations +

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.

Citation Download Citation

P. B. Kancheva and 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); https://doi.org/10.1117/12.2263479

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