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Updated: Dec 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Cluster integrals and virial coefficients for realistic molecular models
Richard J Wheatley1, Andrew J Schultz2, Hainam Do3
1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
Abstract:
We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions. The approach encompasses nonpairwise intermolecular potentials generated from quantum chemistry or other sources; a simple extension permits efficient evaluation of temperature and other derivatives of the virial coefficients. We demonstrate with a polarizable model of water. We argue that cluster-integral methods are a potent yet underutilized instrument for the development and application of first-principles molecular models and methods.
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