Potential energy surfaces of quintet and singlet O4

Yuliya Paukku, Ke R. Yang, Z. Varga, Guoliang Song, Jason D. Bender, Donald G. Truhlar

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

We present global ground-state potential energy surfaces for the quintet and singlet spin states of the O4 system that are suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation in electronically adiabatic, spin-conserving O2-O2 collisions. The surfaces are based on MS-CASPT2/maug-cc-pVTZ electronic structure calculations with scaled external correlation. The active space has 16 electrons in 12 orbitals. The calculations cover nine kinds of geometrical arrangements corresponding to dissociative diatom-diatom collisions of O2, geometries corresponding to O3-O, geometries identified by running trajectories, and geometries along linear synchronous transit paths. The global ground-state potential energy surfaces were obtained by a many-body approach with an accurate O-O pairwise interaction and a fit of the many-body interaction to 12 684 electronic structure data points for the singlet and 10 543 electronic structure data points for the quintet. The many-body fit is based on permutationally invariant polynomials in terms of bond-order functions of the six interatomic distances; the bond-order functions are mixed exponential-Gaussian functions.

Original languageEnglish
Article number034301
JournalJournal of Chemical Physics
Volume147
Issue number3
DOIs
Publication statusPublished - Jul 21 2017

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Potential energy surfaces
Electronic structure
potential energy
algae
electronic structure
Ground state
collisions
Geometry
geometry
ground state
transit
Energy transfer
polynomials
energy transfer
Trajectories
Polynomials
trajectories
interactions
dissociation
orbitals

ASJC Scopus subject areas

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

Cite this

Paukku, Y., Yang, K. R., Varga, Z., Song, G., Bender, J. D., & Truhlar, D. G. (2017). Potential energy surfaces of quintet and singlet O4 Journal of Chemical Physics, 147(3), [034301]. https://doi.org/10.1063/1.4993624

Potential energy surfaces of quintet and singlet O4 . / Paukku, Yuliya; Yang, Ke R.; Varga, Z.; Song, Guoliang; Bender, Jason D.; Truhlar, Donald G.

In: Journal of Chemical Physics, Vol. 147, No. 3, 034301, 21.07.2017.

Research output: Contribution to journalArticle

Paukku, Y, Yang, KR, Varga, Z, Song, G, Bender, JD & Truhlar, DG 2017, 'Potential energy surfaces of quintet and singlet O4 ', Journal of Chemical Physics, vol. 147, no. 3, 034301. https://doi.org/10.1063/1.4993624
Paukku, Yuliya ; Yang, Ke R. ; Varga, Z. ; Song, Guoliang ; Bender, Jason D. ; Truhlar, Donald G. / Potential energy surfaces of quintet and singlet O4 In: Journal of Chemical Physics. 2017 ; Vol. 147, No. 3.
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