Title: Intermolecular potential energy surface and thermophysical properties of ethylene oxide
Authors: Crusius, Johann-Philipp
Hellmann, Robert 
Hassel, Egon
Bich, Eckard
Language: eng
Issue Date: 28-Oct-2014
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 141
Issue: 16
A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C₂H₄O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219606
Publisher DOI: 10.1063/1.4899074
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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