Berlin 2001 – wissenschaftliches Programm

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MO: Molekülphysik

MO 8: Posters Thursday: Dissociation and other Collision Processes

MO 8.10: Poster

Donnerstag, 5. April 2001, 12:30–15:00, AT3

A QUANTUM DYNAMICAL STUDY OF DISSOCIATIVE IONIZATION OF WEAKLY BOUND CLUSTERS — •Mauro Satta, Franco A. Gianturco, and Anna Giardini — Chem. Dept. , Universita’ di Roma ”La Sapienza”, Pl. A. Moro 5, I-00185 Roma, Italy

It is indeed of current interest to study theoretically the dynamical process of photo-dissociation and intramolecular energy redistribution in order to explain mass and photoionization spectra given by REMPI, ZEKE or MATI spectroscopies [1]. We present a quantum-dynamical approach based on a Time Dependent Vibrational Self Consistent approximation (TD-VSCF) as an extension of the stationary VSCF model [2]. We solve a set of coupled time dependent 1-D Schroedinger equations for each normal mode φ _i(t,  q_i) wavefunction. The time dependent potential V(t,  q_i) is given as stationary single mode potential V_i(q_i) plus a time dependent potential ∑ _{j≠ i}⟨φ _j(t,  q_j)| V_i,j(q_i,  q_j)| φ _j(t,  q_j)⟩, where V_i,j(q_i,  q_j) is the 2-body interaction part of the total potential. The TD-VSCF equations have been solved using spatial grids for the normal mode wavefunctions, and a basis set expansion on wavelets [3]. Daubechies 20-length wavelet system has been used due to its orthogonal properties with respect to both translational and scaling factors. Numerical results on various model system have been analysed with this approach and whenever possible comparision has been made with REMPI experiments [1]. The results will be presented at the meeting. References: [1] A. Giardini et al. Applied Surface Science 168 (2000) 215 [2] R. B. Gerber, et al. J. Chem. Phys. 111 1823, 2000 [3] C. S. Burrus, et al., ’Introduction to wavelet and wavelet transform’ Prentice Hall, New Jersey, 1998