Computer simulation of femtosecond molecular dynamics: how to combine classical and quantum approaches

Boris A. Grishanin; Victor N. Zadkov

doi:10.1117/12.197472

2 January 1995 Computer simulation of femtosecond molecular dynamics: how to combine classical and quantum approaches

Boris A. Grishanin, Victor N. Zadkov

Proceedings Volume 2370, 5th International Conference on Laser Applications in Life Sciences; (1995) https://doi.org/10.1117/12.197472
Event: Laser Applications in Life Sciences: 5th International Conference, 1994, Minsk, Belarus

Abstract

Quasiclassical methods for simulation of electronically excited polyatomic molecule's dynamics in pulsed laser field, which are the combinations of classical molecular dynamics method and quantum calculations of the electronic excitation, are discussed. It is argued that just three major approaches are sufficient to calculate both classical dynamics of nuclei and dynamics of the electronic transition, namely, (1) surface-hopping procedure, which describes dynamics of the transitions to the ground electronic state caused by external laser field; (2) quantum calculations of electronic transitions within a frame of potential energy surfaces harmonic approximation; and (3) calculations based on the random quantum jumps model. The first two approaches are suitable in the weak-field limit. The latter one works well in strong- field limit. Applications of the discussed approaches to stilbene photoisomerization dynamics and HCl⁺ molecule photodissociation dynamics are presented.

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Boris A. Grishanin and Victor N. Zadkov "Computer simulation of femtosecond molecular dynamics: how to combine classical and quantum approaches", Proc. SPIE 2370, 5th International Conference on Laser Applications in Life Sciences, (2 January 1995); https://doi.org/10.1117/12.197472

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