The centroid molecular dynamics technique is applied to the case of chloride- water clusters to estimate their finite temperature quantum vibrational structure. We employ the flexible RWK2 water potential [J.R. Reimers, R.O. Watts, and M.L. Klein, Chem. Phys. 64, 95 (1982)] and the parametrization of a chloride-water interaction potential of Dorsett, Watts and Xantheas.[J. Phys. Chem. A 103, 3351 (1999)] We then investigate the temperature-dependent vibrational structure (infrared spectra). We find that the centroid molecular dynamics technique is capable of recovering a majority of the redshift associated with hydrogen bonding.
Revised: June 24, 2001 |
Published: October 1, 2000
Citation
Schenter G.K., B.C. Garrett, and G.A. Voth. 2000.The Quantum Vibrational Dynamics of Cl-(H2O)n Clusters.Journal of Chemical Physics 113, no. 13:5171-5178.PNNL-SA-33196.