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Title: Potential energy surface of triplet N{sub 2}O{sub 2}

We present a global ground-state triplet potential energy surface for the N{sub 2}O{sub 2} 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 N{sub 2}, O{sub 2}, and nitric oxide (NO), the interaction of a triatomic molecule (N{sub 2}O and NO{sub 2}) 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.
Authors:
; ; ; ;  [1]
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States)
Publication Date:
OSTI Identifier:
22493642
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CORRELATIONS; DIATOMS; DISSOCIATION; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY TRANSFER; GROUND STATES; INTERATOMIC DISTANCES; MANY-BODY PROBLEM; MOLECULES; NITRIC OXIDE; NITROGEN DIOXIDE; NITROUS OXIDE; POLYNOMIALS; POTENTIAL ENERGY; SURFACES; TRIPLETS; VALENCE