Theory of electronically nonadiabatic reactions: Rotational, Coriolis, spin–orbit couplings and the hyperquantization algorithm

Abstract

AbstractAn electronically nonadiabatic quantum mechanical approach to the atom–molecule reactive scattering is presented. The hyperquantization algorithm, developed by us to treat electronically adiabatic reactions, has been extended in order to consider the role of excited electronic states. Couplings of all the nuclear and electronic angular momenta of the system (spin–orbit, electronic, rotational, and Coriolis) are included in the treatment of the reaction dynamics. We specialize the theory for reactions of the X (2Pj)+H2 type, where X is a halogen atom, and give some numerical results for the example of fluorine. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001