Quantum vs. semiclassic initial value representation probabilities for nonreactive systems

The initial value representation (IVR) of the semiclassic (SC) formulation of the probability of inelastic transitions have been investigated for collinear atom–diatom systems. An analysis of the convergence and accuracy of the calculated probabilities is performed by comparing SC‐IVR values calcula...

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Bibliographic Details
Published in:International journal of quantum chemistry 2004, Vol.96 (6), p.547-553
Main Authors: Lago, N. Faginas, Laganà, A., Riganelli, A.
Format: Article
Language:English
Subjects:
initial value representation
quantum methods
S-matrix
semiclassic probabilities
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Summary:The initial value representation (IVR) of the semiclassic (SC) formulation of the probability of inelastic transitions have been investigated for collinear atom–diatom systems. An analysis of the convergence and accuracy of the calculated probabilities is performed by comparing SC‐IVR values calculated using an increasing number of trajectories with exact quantum results. Both far and near the threshold behaviors are considered. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.10748