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.

Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model / Cammi, Roberto; Chen, Bo; Rahm, Martin. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 0192-8651. - (2018). [10.1002/jcc.25544]

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

Cammi, Roberto
;
2018

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.
Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model / Cammi, Roberto; Chen, Bo; Rahm, Martin. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 0192-8651. - (2018). [10.1002/jcc.25544]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2850436
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