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arXiv · 1805.11890

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

Roberto Cammi·Bo Chen·Martin Rahm
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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.

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Roberto Cammi, Bo Chen, Martin Rahm. 2018-05-30. Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model. https://arxiv.org/abs/1805.11890

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