Potential energy surface of triplet N2O2

Z. Varga, Rubén Meana-Pañeda, Guoliang Song, Yuliya Paukku, Donald G. Truhlar

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37 Citations (Scopus)

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.

Original languageEnglish
Article number024310
JournalThe Journal of Chemical Physics
Volume144
Issue number2
DOIs
Publication statusPublished - Jan 14 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Varga, Z., Meana-Pañeda, R., Song, G., Paukku, Y., & Truhlar, D. G. (2016). Potential energy surface of triplet N2O2 The Journal of Chemical Physics, 144(2), [024310]. https://doi.org/10.1063/1.4939008