Title: Intermolecular potential energy surface and thermophysical properties of propane
Authors: Hellmann, Robert 
Language: eng
Issue Date: 16-Mar-2017
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 146
Issue: 11
Abstract: 
A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations level of theory for 9452 configurations. An analytical site-site potential function with 14 sites per molecule was fitted to the calculated interaction energies. To validate the analytical PES, the second virial coefficient and the dilute gas shear viscosity and thermal conductivity of propane were computed. The dispersion part of the potential function was slightly adjusted such that quantitative agreement with the most accurate experimental data for the second virial coefficient at room temperature was achieved. The adjusted PES yields values for the three properties that are in very good agreement with the best experimental data at all temperatures.
Organization Units (connected with the publication): Universit├Ąt Rostock
ISSN: 00219606
Publisher DOI: 10.1063/1.4978412
Appears in Collections:Publications of the HSU Researchers (before HSU)

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