Semiclassical approach to the hydrogen-exchange reaction - Reactive and transition-state dynamics

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Albert-Ludwigs-Universität Freiburg
  • Weizmann Institute of Science

Abstract

Scattering matrix elements and symmetric transition-state resonances for the collinear H-2 + H --> H + H-2 reaction are obtained using a time-dependent approach. The correlation function between reactant channel wavepackets and product channel wavepackets 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 wavepackets is performed by the improved semiclassical frozen Gaussian 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.

Details

OriginalspracheEnglisch
Seiten (von - bis)781-789
Seitenumfang9
FachzeitschriftPhysical Chemistry Chemical Physics
Jahrgang93
Ausgabenummer5
PublikationsstatusVeröffentlicht - 7 März 1997
Peer-Review-StatusJa

Externe IDs

Scopus 33748632408

Schlagworte

Schlagwörter

  • FROZEN GAUSSIAN APPROXIMATION, TIME-DEPENDENT FORMULATION, SPECTRAL QUANTIZATION, SCATTERING MATRIX, RESONANCES, PROPAGATION, PROBABILITIES, EVOLUTION, MASLOV, MODEL