Implementation of dynamical nucleation theory with quantum potentials.
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.
Crosby
Lonnie D
LD
Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa, USA.
Kathmann
Shawn M
SM
Windus
Theresa L
TL