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: http://num-meth.srcc.msu.ru/english/zhurnal/tom_2013/v14r150.html
Дата изменения: Wed Feb 12 16:09:51 2014 Дата индексирования: Fri Feb 28 00:35:20 2014 Кодировка: IBM-866 |
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"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. |
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The relaxation of excited 1(№А№А*) 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(№А№А*) 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(№А№А*) 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 |
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Sakovich R.A., e-mail: ruslan.sakovich@gmail.com;
Schmakov P.A., e-mail: ruslan.sakovich@gmail.com;
тАУ Moscow Institute of Physics and Technology;
pereulok Institutskii 9, Dolgoprudnyi, Moscow Region, 141700, Russia
Romanov A.N., e-mail: alexey.romanov@list.ru; тАУ 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; тАУ 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 тАУ Research Institute of Physicochemical Medicine; ulitsa Malaya Pirogovskaya 1a, Moscow, 119435, Russia |