Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model
Chemical Physics
2018-05-31 v1
Abstract
We show that the pressure acting on atoms and molecular systems within the compression cavity of the eXtreme-Pressure Polarizable Continuum method can be expressed in terms of the electron density of the systems and of the Pauli-repulsion confining potential. The analytical expression holds for spherical cavities as well as for cavities constructed from van der Waals spheres of the constituting atoms of the molecular systems.
Keywords
Cite
@article{arxiv.1805.11890,
title = {Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model},
author = {Roberto Cammi and Bo Chen and Martin Rahm},
journal= {arXiv preprint arXiv:1805.11890},
year = {2018}
}