Cluster integrals and virial coefficients for realistic molecular models
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.
- Publication:
-
Physical Review E
- Pub Date:
- May 2020
- DOI:
- 10.1103/PhysRevE.101.051301
- Bibcode:
- 2020PhRvE.101e1301W