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Proceedings Paper

Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study
Author(s): Boris A. Grishanin; Victor N. Zadkov; Valentin D. Vachev; John H. Frederick
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Paper 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.

Paper Details

Date Published: 10 June 1996
PDF: 9 pages
Proc. SPIE 2802, Laser Chemistry, Biophysics, and Biomedicine, (10 June 1996);
Show Author Affiliations
Boris A. Grishanin, Moscow State Univ. (Russia)
Victor N. Zadkov, Moscow State Univ. (Russia)
Valentin D. Vachev, Univ. of Nevada/Reno (United States)
John H. Frederick, Univ. of Nevada/Reno (United States)

Published in SPIE Proceedings Vol. 2802:
Laser Chemistry, Biophysics, and Biomedicine
Victor N. Zadkov, Editor(s)

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