Theoretical rate coefficients for the exchange reaction OH + D--> OD + H

J Chem Phys. 2006 Feb 21;124(7):74305. doi: 10.1063/1.2171690.

Abstract

In this work quasiclassical trajectory calculations were carried out to determine directly the rate coefficients for the isotopic exchange reaction, OH + D-->OD + H, using a potential-energy surface that carefully accounts for the long-range interactions. The calculated thermal rate coefficients are in good agreement with the experimental results.