Time-Dependent Quantum Wave Packet Calculations of Three-Dimensional He - O2 Inelastic Scattering.

J Chem Theory Comput

Department of Physics, Faculty Science and Arts, Firat University, Elazig, Turkey.

Published: January 2006

We have studied a three-dimensional time-dependent quantum dynamics of He - O2 inelastic scattering by using a recently published ab initio potential energy surface. The state-to-state transition probabilities at zero total angular momentum have been calculated in the energy range of 0.12-0.59 eV, and the product rotational distributions are extracted. J-shifting approximation is used to estimate the probabilities for J > 0. The integral cross sections and thermal rate constants are then calculated.

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http://dx.doi.org/10.1021/ct050026mDOI Listing

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