Potential energy surfaces for O + O2 collisions

Zoltan Varga; Yuliya Paukku; Donald G. Truhlar

doi:10.1063/1.4997169

Potential energy surfaces for O + O₂ collisions

Zoltan Varga, Yuliya Paukku, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

67 Scopus citations

Abstract

We present global potential energy surfaces for nine adiabatic electronic states of O₃, namely, 1 ¹A′, 2 ¹A′, 1 ¹A″, 1 ³A′, 2 ³A′, 1 ³A″, 1 ⁵A′, 2 ⁵A′, and 1 ⁵A″. These are the states of O₃ that are accessed in electronically adiabatic collisions of a ground-state triplet O₂ molecule with a ground-state triplet O atom. The surfaces are based on XMS-CASPT2 electronic structure calculations with dynamically scaled external correlation. The active space has 12 active electrons distributed in the nine 2p orbitals. The adiabatic surfaces are fitted to analytic functions using a many-body expansion where the pairwise additive term is fitted to an accurate diatomic potential including a damped dispersion term, and the many-body part, without disconnected terms, is fitted with permutationally invariant polynomials in mixed exponential-Gaussians to the electronic structure data points. The selection and weighting of points for the fits are designed to produce surfaces suitable for describing energy transfer and dissociation in high-energy collisions.

Original language	English (US)
Article number	154312
Journal	Journal of Chemical Physics
Volume	147
Issue number	15
DOIs	https://doi.org/10.1063/1.4997169
State	Published - Oct 21 2017

Bibliographical note

Funding Information:
The authors are grateful to Graham Candler, Steven Mielke, and Thomas Schwartzentruber for many helpful discussions. Computational resources were provided by the Department of Aerospace Engineering and Mechanics at University of Minnesota and by the Minnesota Supercomputing Institute. This work was supported by the Air Force Office of Scientific Research under Grant No. FA9550-16-1-0161.

Publisher Copyright:
© 2017 Author(s).

Access

10.1063/1.4997169

OpenUrl availability

Full text

Cite this

@article{055294df34304f119da7739e8ed41dea,

title = "Potential energy surfaces for O + O2 collisions",

abstract = "We present global potential energy surfaces for nine adiabatic electronic states of O3, namely, 1 1A′, 2 1A′, 1 1A″, 1 3A′, 2 3A′, 1 3A″, 1 5A′, 2 5A′, and 1 5A″. These are the states of O3 that are accessed in electronically adiabatic collisions of a ground-state triplet O2 molecule with a ground-state triplet O atom. The surfaces are based on XMS-CASPT2 electronic structure calculations with dynamically scaled external correlation. The active space has 12 active electrons distributed in the nine 2p orbitals. The adiabatic surfaces are fitted to analytic functions using a many-body expansion where the pairwise additive term is fitted to an accurate diatomic potential including a damped dispersion term, and the many-body part, without disconnected terms, is fitted with permutationally invariant polynomials in mixed exponential-Gaussians to the electronic structure data points. The selection and weighting of points for the fits are designed to produce surfaces suitable for describing energy transfer and dissociation in high-energy collisions.",

author = "Zoltan Varga and Yuliya Paukku and Truhlar, {Donald G.}",

note = "Funding Information: The authors are grateful to Graham Candler, Steven Mielke, and Thomas Schwartzentruber for many helpful discussions. Computational resources were provided by the Department of Aerospace Engineering and Mechanics at University of Minnesota and by the Minnesota Supercomputing Institute. This work was supported by the Air Force Office of Scientific Research under Grant No. FA9550-16-1-0161. Publisher Copyright: {\textcopyright} 2017 Author(s).",

year = "2017",

month = oct,

day = "21",

doi = "10.1063/1.4997169",

language = "English (US)",

volume = "147",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "15",

}

TY - JOUR

T1 - Potential energy surfaces for O + O2 collisions

AU - Varga, Zoltan

AU - Paukku, Yuliya

AU - Truhlar, Donald G.

N1 - Funding Information: The authors are grateful to Graham Candler, Steven Mielke, and Thomas Schwartzentruber for many helpful discussions. Computational resources were provided by the Department of Aerospace Engineering and Mechanics at University of Minnesota and by the Minnesota Supercomputing Institute. This work was supported by the Air Force Office of Scientific Research under Grant No. FA9550-16-1-0161. Publisher Copyright: © 2017 Author(s).

PY - 2017/10/21

Y1 - 2017/10/21

N2 - We present global potential energy surfaces for nine adiabatic electronic states of O3, namely, 1 1A′, 2 1A′, 1 1A″, 1 3A′, 2 3A′, 1 3A″, 1 5A′, 2 5A′, and 1 5A″. These are the states of O3 that are accessed in electronically adiabatic collisions of a ground-state triplet O2 molecule with a ground-state triplet O atom. The surfaces are based on XMS-CASPT2 electronic structure calculations with dynamically scaled external correlation. The active space has 12 active electrons distributed in the nine 2p orbitals. The adiabatic surfaces are fitted to analytic functions using a many-body expansion where the pairwise additive term is fitted to an accurate diatomic potential including a damped dispersion term, and the many-body part, without disconnected terms, is fitted with permutationally invariant polynomials in mixed exponential-Gaussians to the electronic structure data points. The selection and weighting of points for the fits are designed to produce surfaces suitable for describing energy transfer and dissociation in high-energy collisions.

AB - We present global potential energy surfaces for nine adiabatic electronic states of O3, namely, 1 1A′, 2 1A′, 1 1A″, 1 3A′, 2 3A′, 1 3A″, 1 5A′, 2 5A′, and 1 5A″. These are the states of O3 that are accessed in electronically adiabatic collisions of a ground-state triplet O2 molecule with a ground-state triplet O atom. The surfaces are based on XMS-CASPT2 electronic structure calculations with dynamically scaled external correlation. The active space has 12 active electrons distributed in the nine 2p orbitals. The adiabatic surfaces are fitted to analytic functions using a many-body expansion where the pairwise additive term is fitted to an accurate diatomic potential including a damped dispersion term, and the many-body part, without disconnected terms, is fitted with permutationally invariant polynomials in mixed exponential-Gaussians to the electronic structure data points. The selection and weighting of points for the fits are designed to produce surfaces suitable for describing energy transfer and dissociation in high-energy collisions.

UR - http://www.scopus.com/inward/record.url?scp=85032028609&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85032028609&partnerID=8YFLogxK

U2 - 10.1063/1.4997169

DO - 10.1063/1.4997169

M3 - Article

C2 - 29055336

AN - SCOPUS:85032028609

SN - 0021-9606

VL - 147

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154312

ER -