An 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 between a halogen atom and the H2 molecule.
Theory of electronically non-adiabatic reactions: rotational, Coriolis, spin-orbit coupling and the hyperquantization algorithm
AQUILANTI, Vincenzo;CAVALLI, Simonetta;
2001
Abstract
An 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 between a halogen atom and the H2 molecule.File in questo prodotto:
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