Temporal rearrangement of electronic densities in slow atomic collisions

Abstract

AbstractElectronic rearrangement is a common occurrence in interactions of an atom with other atoms or with solid surfaces and in molecular photodissociation by visible and UV light. In this contribution, the emphasis is on the way properties change over time, as a system progresses from its initial to its final state in a collision. An overview is presented of our recent work describing electronic rearrangement in terms of coupled differential equations for electronic orbitals and nuclear degrees of freedom. An eikonal/(time‐dependent Hartree–Fock) approximation is described and a new compact formulation is given in terms of operators in Liouville space, for both small and extended molecular systems. A method is described for treating the coupling of degrees of freedom with very different time scales. The method is illustrated with selected results for temporal atomic population changes in ion–atom and ion–solid surface interactions. © 1994 John Wiley & Sons, Inc.