Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen: Experiments and Master Equation Simulations

Timo T. Pekkanen; Raimo S. Timonen; Elli A. Ramu; György Lendvay; Arkke J. Eskola

doi:10.1021/acs.jpca.2c07780

Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen: Experiments and Master Equation Simulations

Timo T. Pekkanen, Raimo S. Timonen, Elli A. Ramu, György Lendvay, Arkke J. Eskola

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

Original language	English
Journal	Journal of Physical Chemistry A
Volume	127
Issue number	5
Pages (from-to)	1302-1313
Number of pages	12
ISSN	1089-5639
DOIs	https://doi.org/10.1021/acs.jpca.2c07780
Publication status	Published - 25 Jan 2023
MoE publication type	A1 Journal article-refereed

Bibliographical note

Funding Information:
We thank Stephen Klippenstein for providing us with the geometries, harmonic frequencies, and relative energies of the stationary points from his recent CH + O publication as well as the state sum for the loose recombination transition state. T.T.P. acknowledges support from the Doctoral Programme in Chemistry and Molecular Sciences of the University of Helsinki and the Magnus Ehrnrooth Foundation for funding. Project K129140 for G.L. was implemented with the support provided by the Ministry of Innovation and Technology of Hungary from the National Research, Development and Innovation Fund, financed under the OTKA funding scheme. T.T.P., E.A.R., and A.J.E. acknowledge support from the Academy of Finland (Grants 325250 and 346374). The authors also acknowledge CSC IT Center for Science in Finland for computational resources. 2 5 • 2

Publisher Copyright:
© 2023 The Authors.

Fields of Science

116 Chemical sciences
Kinetics
Alkyl
C2h5
Thermochemistry
Mechanism
Models
O-2

Access to Document

10.1021/acs.jpca.2c07780Licence: CC BY

acs.jpca.2c07780Final published version, 3.62 MBLicence: CC BY

Cite this

@article{0fbf06b8cc204432a013e58b7eabb636,

title = "Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen: Experiments and Master Equation Simulations",

keywords = "116 Chemical sciences, Kinetics, Alkyl, C2h5, Thermochemistry, Mechanism, Models, O-2",

author = "Pekkanen, {Timo T.} and Timonen, {Raimo S.} and Ramu, {Elli A.} and Gy{\"o}rgy Lendvay and Eskola, {Arkke J.}",

note = "Funding Information: We thank Stephen Klippenstein for providing us with the geometries, harmonic frequencies, and relative energies of the stationary points from his recent CH + O publication as well as the state sum for the loose recombination transition state. T.T.P. acknowledges support from the Doctoral Programme in Chemistry and Molecular Sciences of the University of Helsinki and the Magnus Ehrnrooth Foundation for funding. Project K129140 for G.L. was implemented with the support provided by the Ministry of Innovation and Technology of Hungary from the National Research, Development and Innovation Fund, financed under the OTKA funding scheme. T.T.P., E.A.R., and A.J.E. acknowledge support from the Academy of Finland (Grants 325250 and 346374). The authors also acknowledge CSC IT Center for Science in Finland for computational resources. 2 5 • 2 Publisher Copyright: {\textcopyright} 2023 The Authors.",

year = "2023",

month = jan,

day = "25",

doi = "10.1021/acs.jpca.2c07780",

language = "English",

volume = "127",

pages = "1302--1313",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "5",

}

TY - JOUR

T1 - Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen

T2 - Experiments and Master Equation Simulations

AU - Pekkanen, Timo T.

AU - Timonen, Raimo S.

AU - Ramu, Elli A.

AU - Lendvay, György

AU - Eskola, Arkke J.

N1 - Funding Information: We thank Stephen Klippenstein for providing us with the geometries, harmonic frequencies, and relative energies of the stationary points from his recent CH + O publication as well as the state sum for the loose recombination transition state. T.T.P. acknowledges support from the Doctoral Programme in Chemistry and Molecular Sciences of the University of Helsinki and the Magnus Ehrnrooth Foundation for funding. Project K129140 for G.L. was implemented with the support provided by the Ministry of Innovation and Technology of Hungary from the National Research, Development and Innovation Fund, financed under the OTKA funding scheme. T.T.P., E.A.R., and A.J.E. acknowledge support from the Academy of Finland (Grants 325250 and 346374). The authors also acknowledge CSC IT Center for Science in Finland for computational resources. 2 5 • 2 Publisher Copyright: © 2023 The Authors.

PY - 2023/1/25

Y1 - 2023/1/25

KW - 116 Chemical sciences

KW - Kinetics

KW - Alkyl

KW - C2h5

KW - Thermochemistry

KW - Mechanism

KW - Models

KW - O-2

UR - http://www.scopus.com/inward/record.url?scp=85147168433&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.2c07780

DO - 10.1021/acs.jpca.2c07780

M3 - Article

C2 - 36696672

AN - SCOPUS:85147168433

SN - 1089-5639

VL - 127

SP - 1302

EP - 1313

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 5

ER -

Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen: Experiments and Master Equation Simulations

Bibliographical note

Fields of Science

Access to Document

Other files and links

Cite this