10 June 1996 Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study
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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
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.
© (1996) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Boris A. Grishanin, Boris A. Grishanin, Victor N. Zadkov, Victor N. Zadkov, Valentin D. Vachev, Valentin D. Vachev, John H. Frederick, John H. Frederick, } "Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study", Proc. SPIE 2802, Laser Chemistry, Biophysics, and Biomedicine, (10 June 1996); doi: 10.1117/12.242160; https://doi.org/10.1117/12.242160

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