Quantum Dynamics In Condensed Phases - New Approaches and Applications
Steven D. Schwartz
Departments of Biophysics and Biochemistry
Albert Einstein College of Medicine
This talk will describe studies of quantum dynamics in condensed phases. We will employ approaximate, but highly accurate quantum evolution operators which are obtained by infinite order resummations of commutator corrections to an adiabatic approaximation in the interaction picture. The resulting Feynman propagators, when used in a flux correlation formulation of the rate, yield correct dynamics in a single timestep, resulting in analytic forms for rate constants.
The studies on which we will report focus on real physical systems such as proton transfer in organic acid crystals and proton transfer from amine to phenol in methyl chloride solution (D. Antoniou and S.D. Schwartz J. Chem. Phys., in press to appear Jan 1999). In addition, potential difficulties to the application of quantum activated rate theory such as temperature dependent spectral densities and position dependent frictions will be highlighted (D. Antoniou and S.D. Schwartz submitted J. Chem. Phys.). Finally, future application to proton transfer in enzymatic systems will be discussed.