Title of article
Quantum effects on virial coefficients: A numerical approach using centroids
Author/Authors
Garberoglio، نويسنده , , Giovanni، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2012
Pages
5
From page
19
To page
23
Abstract
We develop a numerical methodology to calculate quantum corrected virial coefficients using the centroid approximation of the exact path-integral expression. This approach naturally takes into account any form of the many-body non-additive interaction potentials, and – in the case of helium – is shown to have an accuracy better than 1% for temperatures larger than 100 K. We apply it to the ab initio calculation of the fourth virial coefficient of 4He, using state-of-the-art pair and three-body potentials. Our results are an improvement with respect to the classical calculation and almost agree within mutual uncertainty with the latest experimental data.
Journal title
Chemical Physics Letters
Serial Year
2012
Journal title
Chemical Physics Letters
Record number
1932641
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