PNNL

Abstract

A method is implemented within the context of Dynamical Nucleation Theory in order to efficiently determine the ab initio water dimer evaporation rate constant. The drive for increased efficiency in a Monte Carlo methodology is established by the need to use relatively expensive quantum mechanical interaction potentials. A discussion is presented illustrating the theory, algorithm, and implementation of this method to the water dimer. Hartree-Fock and second order Møller Plesset perturbation theories along with the Dang-Chang polarizable classical potential are utilized to determine the ab initio water dimer evaporation rate constant. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.