Date Published:
SEP 6Abstract:
Ab initio dynamics on more than one electronic state is reported for the NaI system. This requires both a method for computing the electronic energy curves and their coupling and a matched method for propagating the equations of motion for the atoms. The long-range electron transfer (a `harpoon' process) requires a particularly accurate electronic computation and many configurations are employed in a novel method which combines the advantages of the molecular orbital and valence bond approaches. The computation is performed `on the fly' with the required electronic input being generated at each nuclear separation reached by the system.
