Potential energy surface of triplet N2O2

The Journal of Chemical Physics
Zoltan VargaDonald G Truhlar

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.

References

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Aug 2, 2013·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar
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Dec 8, 2009·Journal of Chemical Theory and Computation·Ewa PapajakDonald G Truhlar
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Jan 17, 2016·The Journal of Chemical Physics·Wei LinDonald G Truhlar

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Citations

Jan 17, 2016·The Journal of Chemical Physics·Wei LinDonald G Truhlar
Jun 24, 2016·The Journal of Chemical Physics·Wei LinDonald G Truhlar
Sep 28, 2016·Journal of Chemical Theory and Computation·Qi Yu, Joel M Bowman
Apr 14, 2017·Physical Chemistry Chemical Physics : PCCP·Ernesto GarciaCarles Martí
Feb 6, 2018·Annual Review of Physical Chemistry·Chen QuJoel M Bowman
Dec 20, 2017·Proceedings of the National Academy of Sciences of the United States of America·Narendra Singh, Thomas Schwartzentruber
Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Apr 4, 2020·The Journal of Chemical Physics·Shuhang J LiDonald G Truhlar
Jun 15, 2020·The Journal of Chemical Physics·Narendra Singh, Thomas Schwartzentruber
Oct 23, 2017·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Mar 3, 2018·The Journal of Chemical Physics·Daniil A Andrienko, Iain D Boyd
Feb 24, 2018·The Journal of Chemical Physics·Tapan K MankodiBhalchandra P Puranik
Mar 1, 2021·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Jul 16, 2020·The Journal of Physical Chemistry. a·E GarciaA Laganà

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