Implementation of Dynamical Nucleation Theory with Quantum Potentials

Lonnie D. Crosby, Iowa State University
Shawn M. Kathmann, Pacific Northwest National Laboratory
Theresa Lynn Windus, Iowa State University

This article is from Journal of Computational Chemistry 30 (2009): 743, doi:10.1002/jcc.21098.

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.