Implementation of dynamical nucleation theory with quantum potentials

✍ Scribed by Lonnie D. Crosby; Shawn M. Kathmann; Theresa L. Windus

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 525 KB
• Volume: 30
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21098

✦ Synopsis

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 Møller–Plesset perturbation theories along with the Dang–Chang polarizable classical potential are utilized to determine the ab initio water dimer evaporation rate constant. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009