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

Journal Article · Thu Jan 14 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4939008· OSTI ID:22493642

Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya

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.

• OSTI ID: 22493642
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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