@article {743,
title = {Implementation of Dynamical Nucleation Theory with Quantum Potentials},
journal = {Journal of Computational Chemistry},
volume = {30},
number = {5},
year = {2009},
note = {419NITimes Cited:1Cited References Count:37},
month = {04/15},
pages = {743-749},
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},
keywords = {ab 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},
isbn = {0192-8651},
doi = {10.1002/Jcc.21098},
url = {://000264225900006},
author = {Crosby, L. D. and Kathmann, S. M. and Windus, T. L.}
}