# Implementation of Dynamical Nucleation Theory with Quantum Potentials

Title | Implementation of Dynamical Nucleation Theory with Quantum Potentials |

Publication Type | Journal Article |

Year of Publication | 2009 |

Authors | Crosby LD, Kathmann SM, Windus TL |

Journal Title | Journal of Computational Chemistry |

Volume | 30 |

Pages | 743-749 |

Date Published | 04/15 |

ISBN Number | 0192-8651 |

Accession Number | ISI:000264225900006 |

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 |

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 |

DOI | 10.1002/Jcc.21098 |