Dresden 2011 – wissenschaftliches Programm
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A: Fachverband Atomphysik
A 21: Atomic systems in external fields II
A 21.7: Vortrag
Donnerstag, 17. März 2011, 15:30–15:45, BAR 205
Quantum simulations of coupled electronic and nuclear fluxes in molecules — •Anatole Kenfack1, Ingo Barth2, Hans-Christian Hege3, Michael Koppitz3, Caroline Lasser4, Joern Manz1, Falko Marquardt3, Guennaddi Paramonov1, and Beate Paulus1 — 1Institut für Chemie und Biochemie, FU Berlin, Takustr.3, 14195 Berlin — 2Max-Born Institut, Max-Born-Str. 2A, 12489 Berlin — 3Zuse Institut Berlin, Takustr.7, 14195 Berlin — 4Zentrum Mathematik, TU München, 85747 Garching
To compute electronic and the nuclear fluxes in molecules, a Born-Oppenheimer (BO) based method has recently been developed [1]. This approach is promising for large molecules since the non-BO is restricted to 3-body problem[2,3]. For a vibrating H2+, novel effects have been discovered. As an example, there are attoseconds intervals where the electron does not adapt to the nuclear motion. The visualization of the associated densities and fluxes supports the present analysis. The initial state preparation also matters and yields significant deviations[4]. Interesting departures have been revealed with isotopes of H2+: the heavier the isotope, the larger the flux, the smaller the dispersion, and the longer the revival period. These results are partly explained analytically. The mechanism of few observables remains subtle as the result of quantum interference [5]. [1] I. Barth et al. CPL 481, 118 (2009). [2] Chelkowsky et al. PRA 52, 2977 (1995) [3] F. Martin et al. Science 315, 629 (2007) [4] A. Kenfack et al. PRA 81, 052502 (2010) [5] A. Kenfack et al. (2010), PRA (2010) in press.