"The coherent control of relaxation processes in excited states of 4-dimethylaminochalkone fluorescent probe. Results of quantum chemical simulation."
Sakovich R.A., Romanov A.N., Gularyan S.K., Polyak B.M., Schmakov P.A., Gostev F.E., Shelaev I.V.

The relaxation of excited 1(ππ*) state of N,N-dimethylaminochalcone-water complex is studied using non-adiabatic molecular dynamics methods. It is shown that the excitation with several vibrational modes of the 1(ππ*) state of the complex significantly accelerates its relaxation into the ground electronic state. It is also shown that the initial phases of vibrations with the modes of the 1(ππ*) excited state influence the rate of relaxation. These results can help to explain the experimental data on the possibility of coherent control of excited state relaxation for a solvated N,N-dimethylaminochalcone molecule.

Keywords: quantum chemical simulation, nonadiabatic molecular dynamics, TDDFT, fluorescent probe, coherent control, nonradiative relaxation

Sakovich R.A., e-mail: ruslan.sakovich@gmail.com;   Schmakov P.A., e-mail: ruslan.sakovich@gmail.com; – Moscow Institute of Physics and Technology; pereulok Institutskii 9, Dolgoprudnyi, Moscow Region, 141700, Russia
Romanov A.N., e-mail: alexey.romanov@list.ru; – Research Computing Center, Lomonosov Moscow State University; Leninskiye Gory, Moscow, 119991, Russia
Gularyan S.K., e-mail: samvel.gularyan@gmail.com;   Gostev F.E., e-mail: boatsween@yandex.ru;   Shelaev I.V., e-mail: shelaev.ivan@gmail.com; – Semenov Institute of Chemical Physics, Russian Academy of Sciences; ulitsa Kosygina 4, Moscow, 119334, Russia
Polyak B.M., e-mail: e-mail: boris.polyak@me.com – Research Institute of Physicochemical Medicine; ulitsa Malaya Pirogovskaya 1a, Moscow, 119435, Russia