Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water

Published

Author(s)

Giovanni Garberoglio, Chiara Lissoni, Luca Spagnoli, Allan H. Harvey

Abstract

We present a complete calculation, fully accounting for quantum effects and for molecular flexibility, of the first dielectric virial coefficient of water and its isotopologues. The contribution of the electronic polarizability is computed from a state-of-the-art intramolecular potential and polarizability surface from the literature, and its small temperature dependence is quantified. The dipolar polarizability is calculated in a similar manner with an accurate literature dipole-moment surface; it differs from the classical result both due to the different molecular geometries sampled at different temperatures and due to the quantization of rotation. We calculate the dipolar contribution independently from spectroscopic information in the HITRAN2020 database and find that the two methods yield consistent results. The resulting first dielectric virial coefficient provides a complete description of the dielectric constant at low density that can be used in humidity metrology and as a boundary condition for new formulations for the static dielectric constant of water and heavy water.
Citation
Journal of Chemical Physics
Volume
160
Issue
2

Keywords

dielectric constant, heavy water, polarizability, virial coefficient, water

Citation

Garberoglio, G. , Lissoni, C. , Spagnoli, L. and Harvey, A. (2024), Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water, Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0187774, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=956903 (Accessed June 24, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created January 12, 2024