Quasi-classical Trajectory Study of Reaction  O (<sup>3</sup>P)+HCl (v =2; j=1,6,9) →OH+Cl

Quasi-classical Trajectory Study of Reaction O (³P)+HCl (v =2; j=1,6,9) →OH+Cl

Received Date: November 30, 2009

Published Date: February 28, 2010

Abstract

The reaction O(³P)+HCl (v=2; j= 1,6,9) → OH+Cl is theoretically studied with a quasi-classical trajectory method (QCT) on the benchmark potential energy surface of the ground 3A'' state [J. Chem. Phys. 119(2003)9550]. The QCT-calculated state-resolved rotational distributions are in good agreement with the experimental results. The rotational polarization of the product OH molecule becomes weaker as the initial HCl rotation is excited. The calculated results can be explained from the large mass factor cos²β of the title reaction, the van der Waals well in the potential energy surface and the secondary encounters in the exit channel.

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