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Toward a Universal Water Model: First Principles Simulations From the Dimer to the Liquid Phase

Toward a Universal Water Model: First Principles Simulations From the Dimer to the Liquid Phase

Volodymyr Babin, Gregory R Medders, Francesco Paesani

J Phys Chem Lett. 2012 Dec 20;3(24):3765-9.

PMID: 26291108

Abstract:

A full-dimensional model of water, HBB2-pol, derived entirely from "first-principles", is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured second and third virial coefficients and, by construction, reproduces the dimer vibration-rotation-tunneling spectrum. The model also predicts the relative energy differences between isomers of small water clusters within the accuracy of highly correlated electronic structure methods. Importantly, when combined with simulation methods that explicitly include zero-point energy and quantum thermal motion, HBB2-pol accurately describes both structural and dynamical properties of the liquid phase.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP131359245	HBB2		131359-24-5	Price

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