A time‐dependent molecular orbital approach to electron transfer in ion–atom collisions

A time‐dependent molecular orbital approach has been developed for describing the dynamics of atomic and molecular interactions. Equations derived for the time‐dependent electronic density matrices in the TDHF approximation are locally linearized in time with the use of a time‐dependent reference density. It contains a time‐dependent driving term due to the nuclear motions. Nuclear motions are obtained from the gradients of effective potentials which change with electronic states and account for couplings of nuclear and electronic motions. Results are presented for electron transfer in proton‐hydrogen collisions, to compare to other calculations.