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MO: Molekülphysik
MO 11: Theory: Structure and Dynamics
MO 11.9: Vortrag
Donnerstag, 5. April 2001, 17:45–18:00, H107
Inverse Problems: Computing Potential Energy Surfaces from Time Dependent Probability Density Data — •Lukas Kurtz1, Herschel Rabitz2, and Regina de Vivie-Riedle1 — 1MPI für Quantenoptik, D-85748 Garching, Germany — 2Dept. of Chemistry, Princeton University, Princeton, New Jersey 08544-1009
The usual approach to confirm or predict experimental data by time dependent quantum theory and numerics is direct: A mathematical model of the problem is developed, accurate (ab initio) potential energy surfaces (PES) are computed, and the system’s dynamics simulated. In an iterative process the theoretical results are compared with the experimental data and the model and its PES are refined if necessary.
On the other hand, how could one deduce the molecular PES from experimental data in only one step? Recently a method to compute the PES-gradient has been proposed that exploits Ehrenfest’s theorem and the observable |Ψ(x,t)|2 to answer this question by solving an inverse problem. We present novel algorithmic results toward experimental feasibility which are verified by numerical computations for onedimensional problems. An outlook on studies of higher dimensional systems is given.
[1] Wusheng Zhu and Herschel Rabitz, J. Chem. Phys. 111 (1999) 472.