TCB Publications - Abstract

Klaus Schulten and Roy G. Gordon. Quantum theory of angular momentum coupling in reactive collisions. Journal of Chemical Physics, 64:2918-2938, 1976.

SCHU76A Quantum scattering theories of chemical reaction usually require, at some stage, a transformation from the quantum states of reactants to those of the products. We show that it is useful to separate this transformation into angular momentum coefficients and translational-vibrational integrals. The angular momentum coefficients thus defined are general kinematic factors, depending only on the masses of the atoms and the product vibrational and translational distances, but not on the particular potential surface. Analytic formulas are derived for these angular momentum coefficients, both for reactions confined to a plane and for three-dimensional motion. Various selection rules, symmetry properties, orthogonality conditions, normalization rules, and recursion relations are derived from these formulas. An efficient and numerically stable method is derived for numerical evaluation of the angular momentum coefficients. Examples are given for several specific reactions and the trends with varying mass combinations are rationalized in terms of limiting cases. These results display the kinematic aspects of angular momentum transfer in chemical reactions. Comparison with classical trajectories, which include both dynamic and kinematic effects, shows the extent to which dynamic effects alter the distributions of rotational and orbital angular momenta from those given by the kinematic effects alone. Finally, the integral for the transformation of the vibrational and radial dependence of the scattering wavefunction is discussed qualitatively.

Download Full Text

The manuscripts available on our site are provided for your personal use only and may not be retransmitted or redistributed without written permissions from the paper's publisher and author. You may not upload any of this site's material to any public server, on-line service, network, or bulletin board without prior written permission from the publisher and author. You may not make copies for any commercial purpose. Reproduction or storage of materials retrieved from this web site is subject to the U.S. Copyright Act of 1976, Title 17 U.S.C.

Download full text: PDF ( 1.8MB)