Frankfurt 2006 – scientific programme
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MO: Molekülphysik
MO 31: Poster: Molecular Dynamics
MO 31.1: Poster
Tuesday, March 14, 2006, 16:30–18:30, Labsaal
Numerical Examination of Beyond-Born-Oppenheimer Dynamics in the Hydrogen Molecular Ion — •Stefan Pieper and Manfred Lein — Max-Planck-Institute for Nuclear Physics, Heidelberg
An H2+ molecular ion (1+1 D) is exposed to a short intense laser pulse. The time dependent Schrödinger Equation is solved numerically on a 2D grid that is split into an inner and outer part. For large values of the electronic coordinate, the wave function is decomposed in products of electronic and nuclear wave functions, and the electron is assumed to move in a fixed effective potential, so that the two degrees of freedom can be treated independently. As a consequence, the numerical effort is significantly reduced and the electronic grid can be larger than 104 a.u. This enables one to keep the full wave function on the grid, even for pulses long enough to allow for substantial nuclear motion, and to examine kinetic-energy spectra of both the nuclei and the electron without loss of probability. In our approach we allow for wave packets being transferred in both directions between inner and outer region.
The 1D Coulomb interaction is modified beyond the usual soft core potential to account for the real motion of the electron in three dimensions, i.e. the Born-Oppenheimer potentials are reproduced more accurately for the two lowest lying states.