Intermolecular potential energy surface and thermophysical properties of ethylene oxide

Journal Article · Tue Oct 28 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4899074· OSTI ID:22311333

Crusius, Johann-Philipp; Hassel, Egon ^[1]; Hellmann, Robert; Bich, Eckard ^[2]

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1. Lehrstuhl für Technische Thermodynamik, Universität Rostock, 18059 Rostock (Germany)
2. Institut für Chemie, Universität Rostock, 18059 Rostock (Germany)

A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C{sub 2}H{sub 4}O) 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.

• OSTI ID: 22311333
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACETALDEHYDE
ETHYLENE
INTERACTIONS
MOLECULES
OXIDES
SURFACES
THERMAL CONDUCTIVITY