Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme‐Pressure Polarizable Continuum Model. Issue 26 (22nd September 2018)

• Record Type: Journal Article
• Authors: Cammi, Roberto; Chen, Bo; Rahm, Martin
• Is Part Of: Journal of computational chemistry. Volume 39:Issue 26(2018)
• Page Start: 2243
• Page End: 2250
• Publication Date: 2018-09-22
• Subjects: confined quantum systems -- analytical derivatives -- atoms and molecules at high‐pressure; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25544
• Languages: English
• ISSNs: 0192-8651

Abstract

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. © 2018 Wiley Periodicals, Inc. Abstract : The eXtreme‐Pressure Polarizable Continuum model is a quantum chemical method aimed to describe the effects of the extreme‐high pressure (> 1 GPa) on the properties of atomic and molecular systems, by confining the systems within a var der Waals cavity of an external transmitting medium. This article explains the pressure acting on atoms and molecular systems within the cavity can be analytically expressed in terms of the electron density ρ ( r) of the atomic or molecular systems and of the confining potential Z ( f ).