Potential-energy surface-hopping algorithms for polyatomic molecules: Theoretical study

Авторы: Grishanin B.A., Zadkov V.N., Vachev V.D., Frederick J.H.
Сборник: Laser Chemistry, Biophysics, and Biomedicine
Редактор: Задков Виктор Николаевич
Серия: PROCEEDINGS OF THE SOCIETY OF PHOTO-OPTICAL INSTRUMENTATION ENGINEERS (SPIE)
Том: 2802
Год издания: 1996
Издательство: SPIE-The International Society for Optical Engineering
Местоположение издательства: Bellingham, WA, United States
Первая страница: 6
Последняя страница: 14
DOI: 10.1117/12.242160
Аннотация: The applicability of a computer simulation technique for investigating photoinduced dynamics of polyatomic molecules, based on a combination of classical dynamics and a quantum surface hopping algorithm is discussed. The Wigner representation of a molecule's time-dependent density matrix is calculated and the corresponding approximation of the molecule's dynamics as a series of quantum jumps between the electronic states with classical movement on single electronic levels between jumps is presented. The effectiveness of this approach in computer simulations of a molecule's photodissociation dynamics in the presence of a strong laser field is shown and computer simulation results on IR photostimulated dissociation in HCl+ molecule are reported.
Добавил в систему: Задков Виктор Николаевич

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