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

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.
Authors:
;  [1] ; ;  [2]
  1. Lehrstuhl für Technische Thermodynamik, Universität Rostock, 18059 Rostock (Germany)
  2. Institut für Chemie, Universität Rostock, 18059 Rostock (Germany)
Publication Date:
OSTI Identifier:
22490842
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; CONFIGURATION; EXPERIMENTAL DATA; FUNCTIONS; MOLECULES; NITROUS OXIDE; PAIRING INTERACTIONS; POTENTIAL ENERGY; SURFACES; THERMAL CONDUCTIVITY; VISCOSITY