Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model

TL;DR

This paper derives an analytical expression for the pressure on atoms and molecules in the eXtreme-Pressure Polarizable Continuum Model, linking it to electron density and confining potential, applicable to various cavity shapes.

Contribution

It introduces an analytical formula for pressure in the eXtreme-Pressure PCM, enhancing understanding of pressure effects in confined atomic and molecular systems.

Findings

Derived pressure expression in terms of electron density and confining potential.

Applicable to spherical and van der Waals cavities.

Provides a theoretical basis for pressure calculations in extreme conditions.

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.