The forward-backward ͑FB͒ version of the semiclassical ͑SC͒ initial value representation ͑IVR͒ is used to study quantum coherence effects in the time-dependent probability distribution of an anharmonic vibrational coordinate and its quenching when coupled to a thermal bath. It is shown that the FB-IVR accurately reproduces the detailed quantum coherent structure in the weak coupling regime, and also describes how this coherence is quenched with an increase of the system-bath coupling and/or the bath temperature. Comparisons are made with other approximations and the physical implications are discussed.
This work reports on the performances of the hyperquantization algorithm in the symmetric hyperspherical coordinate representation for the reaction. The use of alternative sequential diagonalization schemes F ] H 2 has greatly reduced the computing time and memory requirements, making the technique very efficient and competitive for applications to atomÈdiatom reactions for the entire range of hyperradial variable o. The e †ectiveness of the sequential diagonalization-truncation depends on the topology of the potential energy surface, which varies along di †erent ranges of the hyperradius. The appearance at o B 4 of the ridge line on a 0 the potential energy surface, which separates the reactant and product valleys, marks the transition between the regions of preferential applicability of two alternative ways to perform sequentially the diagonalization of the Ðxed-o Hamiltonian matrix. Reaction probabilties for total zero angular momentum are reported and compared with previous calculations.
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