ON THE RELATION BETWEEN ELECTRONIC STRUCTURE AND MOLECULAR DYNAMICS .2. SENSITIVITY OF COLLISION INDUCED ROTATIONAL EXCITATION OF H-2 BY HE TO THE ELECTRONIC WAVE FUNCTION

摘要

A formalism for relating dynamic observables of collision processes to the electronic structure of the colliding species is illustrated for the case of He collision-induced rotational excitation of Hz. Expressions are presented for the functional derivative of transition cross sections and rate constants with respect to the electronic wave function. Regions of electronic coordinate space in which the electron probability densities have particularly strong influence on one or more inelastic transitions are identified. The possible role of functional derivatives of this sort for guiding electronic structure calculations to produce intermolecular potentials is discussed. (C) 1997 American Institute of Physics. [References: 15]