Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model
classification
⚛️ physics.chem-ph
keywords
systemsmolecularanalyticalatomscavitiescontinuumextreme-pressurepolarizable
Add this Pith Number to your LaTeX paper
What is a Pith Number?\usepackage{pith}
\pithnumber{7Q6Z4VYA}
Prints a linked pith:7Q6Z4VYA badge after your title and writes the identifier into PDF metadata. Compiles on arXiv with no extra files. Learn more
read the original 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.
This paper has not been read by Pith yet.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.