Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide
Publication date
2015-06-28
Document type
Research article
Author
Organisational unit
Universität Rostock
Scopus ID
Pubmed ID
Series or journal
The journal of chemical physics : JCP
Periodical volume
142
Periodical issue
24
Peer-reviewed
✅
Part of the university bibliography
Nein
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.
Version
Not applicable (or unknown)
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Metadata only access