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Coriolis coupling on the rotational and vibrational energy transfer in H 2 O+ Ar collisions: Classical trajectories simulation
Author(s) -
Borges E.,
Ferreira G. G.,
Braga J. P.,
Belchior J. C.
Publication year - 2006
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.21010
Subject(s) - chemistry , vibrational energy relaxation , translational energy , coupling (piping) , relaxation (psychology) , atomic physics , cartesian coordinate system , vibrational energy , range (aeronautics) , rotational energy , quantum , atom (system on chip) , close coupling , molecular physics , molecular dynamics , computational chemistry , physics , quantum mechanics , materials science , excited state , geometry , psychology , social psychology , mathematics , dissociation (chemistry) , computer science , embedded system , metallurgy , composite material
Classical trajectories studies in Cartesian coordinates are applied to analyze Coriolis coupling for the energy transfer in H 2 O + Ar process. Vibrational energies equal to 50 kcal/mol and 100 kcal/mol for initial rotational temperatures in the range 298–30,000 K are used as initial conditions. Initial translational temperatures for the incoming atom are selected in the same way. Effects of rotational and translational temperatures at different initial conditions are also investigated in the molecular vibrational relaxation process. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006