Mainz 1997 – wissenschaftliches Programm

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MO: Molekülphysik

MO 6: Theorie II: Dynamik

MO 6.8: Vortrag

Dienstag, 4. März 1997, 12:45–13:00, P3

Semiclassical approach to the hydrogen exchange reaction: reactive and transition state dynamics — •Frank Großmann¹, Sophya Garashchuk², and David Tannor³ — ¹Albert-Ludwigs-Universität, Fakultät für Physik, Hermann-Herder-Str. 3, D-79104 Freiburg — ²Department of Physics and Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, IN 46556, USA — ³Department of Chemical Physics, Weizmann Institute of Science, Rehovot, 76100, Israel

Scattering matrix elements and symmetric transition state resonances for the collinear H₂+H→H+H₂ reaction are obtained using a time-dependent approach. The correlation function between reactant channel wave packets and product channel wave packets is used to determine the S-matrix elements. In a similar fashion, autocorrelation functions are used to extract the positions and widths of transition state resonances. The time propagation of the wave packets is performed by the semiclassical method of Herman and Kluk, which is an initial value, uniformly converged method. The agreement between the quantum and semiclassical results is far better than that obtained previously for this system by other semiclassical methods.