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Updated: Mar 30, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Development of a "First Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface,
Volodymyr Babin1, Gregory R Medders1, Francesco Paesani1
1Department of Chemistry and Biochemistry, University of California , San Diego, La Jolla, California 92093, United States.
Abstract:
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer to bulk phases is developed entirely from "first principles" by building upon the many-body expansion of the interaction energy. Specifically, the MB-pol potential is constructed by combining a highly accurate dimer potential energy surface [J. Chem. Theory Comput. 2013, 9, 5395] with explicit three-body and many-body polarization terms. The three-body contribution, expressed as a combination of permutationally invariant polynomials and classical polarizability, is derived from a fit to more than 12000 three-body energies calculated at the CCSD(T)/aug-cc-pVTZ level of theory, imposing the correct asymptotic behavior as predicted from "first principles". Here, the accuracy of MB-pol is demonstrated through comparison of the calculated third virial coefficient with the corresponding experimental data as well as through analysis of the relative energy differences of small clusters.
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