Coplanar and collinear quantum mechanical reactive scattering: The importance of virtual vibrational channels in the H + H_2 exchange reaction

Abstract

We have performed accurate quantum mechanical calculations for the coplanar H + H_2 exchange reaction, using sufficient rotational and vibrational basis functions in the close-coupling expansion to ensure convergence. We repeated these calculations with a converged rotational basis set but with only one vibrational basis function, in analogy to what Saxon and Light and Wolken and Karplus, respectively, did for the similar coplanar and three dimensional reaction. The vibrationally converged and one-vibration results differ substantially for the coplanar as well as the collinear reaction, indicating the crucial role played by virtual vibrational channels.

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