Abstract
Quantum scattering calculations on the CH4 + OH → CH3 + H2O reaction can now be performed. This article discusses such calculations using the Rotating Bond Approximation, treating CH3 as a pseudoatom. The OH rotation and a reactive C-H stretch of CH4 are treated explicitly as well as the bending motion and one OH local stretch vibration of H2O. An adiabatic approach is used to account for all degrees of freedom not explicitly treated in the scattering calculations. Exciting the reactant OH rotation decreases the reaction cross sections.
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