Sotiris S. Xantheas

Quantum Effects in Liquid Water

 

Quantum Effects in Liquid Water*

Sotiris S. Xantheas

Physical Sciences Division, Pacific Northwest National Laboratory,

902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, WA 99352

 

Hydrogen bonding is ubiquitous in nature, manifesting its significance in several chemical, transport and biological processes that are essenstial in sustaining life. The accurate description of the structure and dynamics of the fleeting hydrogen bonded network in complex systems curently represents a tall order. I will present our efforts aimed at achieving a quantitative description of the structure, energetics, spectra and dynamics of this network in liquid water using a flexible, polarizable potential that is parameterized from the results of high-level electronic structure calculations of water clusters and it is based on smeared Coulombic, dipole-dipole and van der Waals interactions. The interaction potential represents an attempt to approximate the Born-Oppenheimer PES, it is suitable for quantum statistical mechanical simulations and it is transferable across different environments associated with different zero-point energies. Results with the new potential for the structures and binding energies of water clusters as well as converged nuclear quantum statistical simulations for several properties of liquid water such as the second virial coefficient, diffusion coefficient for H2O and D2O, density anomaly, dielectric constant, enthalpy, infrared (IR) and 2-D IR spectra for liquid water and ice and the rotational anisotropy will be presented.

References:

1) GS Fanourgakis and SS Xantheas, J. Chem. Phys. 128, 074506 (2008)

2) S Yoo, XC Zeng and SS Xantheas, J. Chem. Phys. 130, 221102 (2009)

3) F Paesani, S Yoo, HJ Bakker and SS Xantheas, J. Phys. Chem. Lett. 1, 2316 (2010)

4) S Yoo and SS Xantheas, J. Chem. Phys. 134, 121105 (2011)

5) S Imoto, SS Xantheas, S Saito, J. Chem. Phys. 139, 044503 (2013)

*     This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi-program national laboratory operated for DOE by Battelle.

This is a joint seminar between Oslo and Tromsø in room V205 (Oslo) and ROOM #1.441 (LEVEL 4) Teorifagbygget, House 1 (Tromsø).

The seminars alternate beetween our two Universities and is broadcasted by video to the other place.

Published May 31, 2017 10:30 AM - Last modified May 31, 2017 10:30 AM