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

Roberto Cammi, Bo Chen, Martin Rahm

Research output: Contribution to journalArticle

4 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2243-2250
Number of pages8
JournalJournal of Computational Chemistry
Volume39
Issue number26
DOIs
StatePublished - Oct 5 2018

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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