TIME-DEPENDENT WAVE-PACKET APPROACH TO QUANTUM REACTIVE SCATTERING

The use of wave packets in time-dependent quantum mechanical studies o f chemical reaction dynamics is examined. The basic priniciples of tim e-dependent scattering theory are reviewed. The Fourier-grid method an d various propagation schemes are discussed. A number of useful method ologies are examined, such as discrete variable representations and cl ose-coupling expansions, multiconfiguration self-consistent field form ulations, and the mixing of classical with quantum variables. Numerous applications to gas-surface scattering are considered. The dissociati ve adsorption of diatomic molecules on metal surfaces and the Eley-Rid eal recombination of gas-phase atoms with atoms adsorbed on surfaces a re discussed in detail. Applications to gas-phase reactions are also e xamined, with emphasis on three-body A + BC and four-body AB + CD reac tions.