Development of transferable interaction potentials for water: V. Extension of the flexible, polarizable, Thole-Type Model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

February 21, 2008

Journal Article

Development of transferable interaction potentials for water: V. Extension of the flexible, polarizable, Thole-Type Model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

Abstract

We present a new parametrization of the flexible, polarizable Thole-type model for water [J. Chem. Phys. 116, 5115 (2002); J. Phys. Chem. A 110, 4100 (2006)], with emphasis in describing the vibrational spectra of both water clusters and liquid water. The new model is able to produce results of similar quality with the previous versions for the structures and energetics of water clusters as well as structural and thermodynamic properties of liquid water evaluated with classical and converged quantum statistical mechanical atomistic simulations. At the same time it yields for the first time for a classical interaction potential for water accurate red shifts for the OH vibrational stretches of both water clusters and liquid water. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

Revised: April 8, 2008 | Published: February 21, 2008

Citation

Fanourgakis G.S., and S.S. Xantheas. 2008. Development of transferable interaction potentials for water: V. Extension of the flexible, polarizable, Thole-Type Model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water. Journal of Chemical Physics 128, no. 7:Art. No. 074506. PNNL-SA-58189.