|Title:||Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide||Authors:||Crusius, Johann-Philipp
|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||Abstract:||
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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