Implementation of Dynamical Nucleation Theory with Quantum Potentials

TitleImplementation of Dynamical Nucleation Theory with Quantum Potentials
Publication TypeJournal Article
Year of Publication2009
AuthorsCrosby LD, Kathmann SM, Windus TL
Journal TitleJournal of Computational Chemistry
Volume30
Pages743-749
Date Published04/15
ISBN Number0192-8651
Accession NumberISI:000264225900006
Keywordsab initio methods, anthropogenic aerosols, correlated molecular calculations, dynamical nucleation theory, free-energy perturbation, gaussian-basis sets, kinetics, li, monte carlo, nucleation, tip5p water model, transition-state theory, vapor, water dimer
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 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

URL<Go to ISI>://000264225900006
DOI10.1002/Jcc.21098