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Microscopic branching processes: The O + O 2 reaction and its relaxed potential representations
Author(s) -
Rampino Sergio,
Skouteris Dimitris,
Laganà Antonio
Publication year - 2010
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.22199
Subject(s) - branching (polymer chemistry) , quantum , potential energy surface , statistical physics , grid , chemistry , physics , quantum mechanics , mathematics , molecule , geometry , organic chemistry
An analysis of the O 3 DMBE potential energy surface is performed using unconventional contour maps. In this way alternative paths leading to the same products (microscopic branching) are singled out. The detailed J = 0 quantum probabilities and related mode selectivity and energy disposal obtained through an extensive computational campaign on the EGEE production Grid are interpreted in terms of the mentioned alternative reactive paths. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010