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 | 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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