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MO: Molekülphysik
MO 8: Theorie II
MO 8.4: Talk
Monday, March 22, 2004, 17:15–17:30, HS 355
Error reduction and harmonic inversion schemes applied to the semiclassical calculation of molecular vibrational energy levels — •J. Main3, S. D. Kunikeev1, E. Atilgan1, H. S. Taylor1, and A. L. Kaledin2 — 1Department of Chemistry, University of Southern California, Los Angeles, USA — 2Department of Chemistry, University of California, Berkeley, USA — 3Inst. f. Theoretische Physik 1, Universität Stuttgart, Germany
A singular value decomposition based harmonic inversion (HI) signal processing scheme is applied to the semiclassical initial value representation (IVR) calculation of molecular vibrational states. Relative to the usual IVR procedure of Fourier analysis of a signal made from the Monte Carlo evaluation of the phase space integral in which many trajectories are needed, the new procedure obtains acceptable results with many fewer trajectories. Calculations are carried out for the vibrational energy levels of the water molecule to illustrate the overall procedure.