Potential energy surface of interaction of two diatomic molecules for air flows simulation at intermediate temperatures

Potential energy surface of interaction of two diatomic molecules for air flows simulation at intermediate temperatures

[Display omitted] •56430 DFT calculations were carried out to study interactions N2–N2, N2–O2, O2–O2.•Angular forces field was first described in detail due to the small angles step (10°) of the DFT calculations.•Proposed multi-particle interaction model well describes the obtained DFT points (RSD ...

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Veröffentlicht in:Chemical physics 2020-08, Vol.536, p.110850, Article 110850
Hauptverfasser: Yakunchikov, Artem, Kosyanchuk, Vasily, Kroupnov, Alexander, Pogosbekian, Michael, Bryukhanov, Ilya, Iuldasheva, Aliya
Format: Artikel
Sprache:eng
Schlagworte:
Air
Diatomic molecules
Excitation
Nitrogen
Oxygen
Potential energy surface
Rarefied gas dynamics
Relaxation
Rotational degrees
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Zusammenfassung:[Display omitted] •56430 DFT calculations were carried out to study interactions N2–N2, N2–O2, O2–O2.•Angular forces field was first described in detail due to the small angles step (10°) of the DFT calculations.•Proposed multi-particle interaction model well describes the obtained DFT points (RSD 
ISSN:0301-0104
DOI:10.1016/j.chemphys.2020.110850