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Quantum vs. semiclassic initial value representation probabilities for nonreactive systems
Author(s) -
Lago N. Faginas,
Laganà A.,
Riganelli A.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10748
Subject(s) - representation (politics) , quantum , statistical physics , convergence (economics) , value (mathematics) , atom (system on chip) , quantum mechanics , physics , mathematics , statistics , computer science , political science , politics , law , economics , embedded system , economic growth
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