WAVE-FUNCTION PHASE-SPACE - AN APPROACH TO THE DYNAMICS OF MOLECULAR-SYSTEMS

We develop an approach to the time-dependent Schrodinger equation, whi ch formulates the dynamics of molecular systems in terms of the centra l concept of a wavefunction phase space. A hierarchy of such Hilbert-s pace-based phase spaces is discussed. The dynamical equations, which a pproximate the Schrodinger equation and which determine the time evolu tion of the dynamical variables, are formulated using the time-depende nt variational principle. This approach, which at its simplest level h as been tested for a number of bimolecular reactive collisions of smal l systems is called electron nuclear dynamics (END). The structure of the theory and some results from its application are presented.