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

Boris A. Grishanin; Victor N. Zadkov; Valentin D. Vachev; John H. Frederick

doi:10.1117/12.242160

10 June 1996 Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study

Boris A. Grishanin, Victor N. Zadkov, Valentin D. Vachev, John H. Frederick

Proceedings Volume 2802, Laser Chemistry, Biophysics, and Biomedicine; (1996) https://doi.org/10.1117/12.242160
Event: International Conference on Coherent and Nonlinear Optics, 1995, St. Petersburg, Russian Federation

Abstract

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.

Citation Download Citation

Boris A. Grishanin, Victor N. Zadkov, Valentin D. Vachev, and John H. Frederick "Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study", Proc. SPIE 2802, Laser Chemistry, Biophysics, and Biomedicine, (10 June 1996); https://doi.org/10.1117/12.242160

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