Title: Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide
Authors: Crusius, Johann-Philipp
Hellmann, Robert 
Hassel, Egon
Bich, Eckard
Language: eng
Issue Date: 28-Jun-2015
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 142
Issue: 24
We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N₂O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N₂O-N₂O 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 N₂O 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.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219606
Publisher DOI: 10.1063/1.4922830
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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