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Time-Independent Quantum Theory of Reactive Scattering

This chapter discusses the quantum theory of atom plus diatom reactive scattering. The basic problem is that the coordinate system best suited to the reactants is not the best one for describing the products. Hyperspherical coordinates provide a way of transitioning smoothly from reactant to product coordinate systems. The intricacies of their use and the details as to how the asymptotic form of the wavefunction should be analyzed so as to extract the S matrix are described. The calculation of the integral and differential reactive cross sections from the S matrix is described. Illustrative computational results for the reactions H+H2 (because of its historical importance) and F+HD → HF+D (for its famous resonance features) are presented.

Print publication date: 03 Jul 2015
Copyright year: 2015
Print ISBN: 978-1-84973-830-9
PDF eISBN: 978-1-78262-019-8
ePub eISBN: 978-1-78262-605-3