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- W2236163103 abstract "We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances." @default.
- W2236163103 created "2016-06-24" @default.
- W2236163103 creator A5030834964 @default.
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- W2236163103 creator A5061717048 @default.
- W2236163103 creator A5077412380 @default.
- W2236163103 creator A5078173135 @default.
- W2236163103 date "2016-01-14" @default.
- W2236163103 modified "2023-10-02" @default.
- W2236163103 title "Potential energy surface of triplet N2O2" @default.
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- W2236163103 doi "https://doi.org/10.1063/1.4939008" @default.
- W2236163103 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29604894" @default.
- W2236163103 hasPublicationYear "2016" @default.
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