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Influence of oxygen vibrational excitation on HS + O 2 reactive collisions
Author(s) -
Garrido Juan de Dios,
Nascimento Marco Antonio Chaer,
Ballester Maikel Yusat
Publication year - 2009
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.22135
Subject(s) - excitation , chemistry , atomic physics , potential energy surface , vibrational energy , quantum , range (aeronautics) , zero point energy , oxygen atom , ground state , potential energy , molecule , physics , excited state , materials science , quantum mechanics , organic chemistry , composite material
The title reaction is studied in the frame of quasiclassical trajectory method using a previously reported global potential energy surface for the ground electronic state of HSO 2 . To assert the role of vibrational excitation in molecular oxygen, specific calculations at some vibrational quantum states were carried out. To take into account the zero point energy leakage of the classical calculations, a passive method, Internal Energy Quantum Mechanical Threshold is used. HSO + O are the most formed set of products. Total reactive cross‐sections are calculated and fitted to models in the studied energy range. Analytical expression for rate coefficients are reported as well. A comparison of reactivities when vibrational energy is deposited either in O 2 or in HS is also presented. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010