Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide

Journal Article · Sun Jun 28 04:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4922830· OSTI ID:22490842

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)

We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N{sub 2}O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N{sub 2}O–N{sub 2}O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N{sub 2}O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

• OSTI ID: 22490842
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 142; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
CONFIGURATION
EXPERIMENTAL DATA
FUNCTIONS
MOLECULES
NITROUS OXIDE
PAIRING INTERACTIONS
POTENTIAL ENERGY
SURFACES
THERMAL CONDUCTIVITY
VISCOSITY