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MO: Fachverband Molekülphysik
MO 13: Quantum Chemistry and Molecular Dynamics II
MO 13.7: Vortrag
Dienstag, 19. März 2013, 15:30–15:45, F 107
Exact electronic and nuclear time-dependent potential energy surfaces for attosecond electron localization in the dissociation of H2+ — •Yasumitsu Suzuki1, Ali Abedi1, Neepa T. Maitra2, Koichi Yamashita3, and Eberhard K. U. Gross1 — 1Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany — 2Department of Physics and Astronomy, Hunter College and the City University of New York, 695 Park Avenue, New York, New York 10065, USA — 3Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
We study the electron localization dynamics in the dissociation of H2+ using a 1D model Hamiltonian. To this end we calculate the exact time-dependent potential energy surfaces (TDPES) both for the electron and for the nuclei. The exact electronic TDPES shows that the final electron localization is determined when the interatomic barrier becomes large and prohibits electron tunneling. The exact nuclear TDPES shows the mechanism of slowdown of the dissociation. It is found that the nuclear potential cannot be approximated by the weighted average of the quasi-static state potential energy surfaces, but can be approximated well by the transition between them. We show these two time-dependent potentials are the exact potential functionals of the time-dependent multicomponent density functional theory and can reproduce the whole phenomena of electron localization dynamics.