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Author Varga, Zoltan ♦ Meana-Pañeda, Rubén ♦ Song, Guoliang ♦ Paukku, Yuliya ♦ Truhlar, Donald G.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword 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
Abstract 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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-01-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 2


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