%0 Journal Article
%J Journal of Computational Chemistry
%D 2009
%T Implementation of Dynamical Nucleation Theory with Quantum Potentials
%A Crosby, L. D.
%A Kathmann, S. M.
%A Windus, T. L.
%K ab initio methods
%K anthropogenic aerosols
%K correlated molecular calculations
%K dynamical nucleation theory
%K free-energy perturbation
%K gaussian-basis sets
%K kinetics
%K li
%K monte carlo
%K nucleation
%K tip5p water model
%K transition-state theory
%K vapor
%K water dimer
%M ISI:000264225900006
%P 743-749
%R 10.1002/Jcc.21098
%U ://000264225900006
%V 30
%X 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 Moller-Plesset perturbation theories along with the Dang-Chang polarizable classical potential are utilized to determine the ab initio water dimer evaporation rate constant. (C) 2008 Wiley Periodicals, Inc. J Cornput Chern 30: 743-749, 2009
%Z 419NITimes Cited:1Cited References Count:37
%8 04/15
%@ 0192-8651