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Title: Reaction Profiles and Kinetics for Radical–Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory

Abstract

Radical-radical abstractions in hydrocarbon oxidation chemistry are disproportionation reactions that are generally exothermic with little or no barrier yet are underappreciated and poorly studied. Such challenging multireference electronic structure problems are tackled here using the recently developed state-specific multireference coupled cluster methods Mk-MRCCSD and Mk-MRCCSD(T), as well as the companion perturbation theory Mk-MRPT2 and the established MRCISD, MRCISD+Q, and CASPT2 approaches. Reaction paths are investigated for five prototypes involving radical-radical hydrogen abstraction: H + BeH → H2+ Be, H + NH2 → H2 + NH, CH3 + C2H5→ CH4 + C2H4, H + C2H5 → H2 + C2H4, and H + HCO → H2 + CO. Full configuration interaction (FCI) benchmark computations for the H + BeH, H + NH2, and H + HCO reactions prove that Mk-MRCCSD(T) provides superior accuracy for the interaction energies in the entrance channel, with mean absolute errors less than 0.3 kcal mol(-1) and percentage deviations less than 10% over the fragment separations of relevance to kinetics. To facilitate combustion studies, energetics for the CH3 + C2H5, H + C2H5, and H + HCO reactions were computed at each level of theory with correlation-consistent basis sets (cc-pVXZ, X = T, Q 5) and extrapolated tomore » the complete basis set (CBS) limit. These CBS energies were coupled with CASPT2 projected vibrational frequencies along a minimum energy path to obtain rate constants for these three reactions. The rigorous Mk-MRCCSD(T)/CBS results demonstrate unequivocally that these three reactions proceed with no barrier in the entrance channel, contrary to some earlier predictions. Mk-MRCCSD(T) also reveals that the economical CASPT2 method performs well for large interfragment separations but may deteriorate substantially at shorter distances.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [3];  [1]
+ Show Author Affiliations
  1. Univ. of Georgia, Athens, GA (United States)
  2. Univ. of Georgia, Athens, GA (United States); Belhaven Univ., Jackson, MI (United States)
  3. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1632850
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 16; Journal Issue: 3; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Wu, Chia-Hua, Magers, D. Brandon, Harding, Lawrence B., Klippenstein, Stephen J., and Allen, Wesley D. Reaction Profiles and Kinetics for Radical–Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory. United States: N. p., 2020. Web. doi:10.1021/acs.jctc.9b00966.
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Wu, Chia-Hua, Magers, D. Brandon, Harding, Lawrence B., Klippenstein, Stephen J., & Allen, Wesley D. Reaction Profiles and Kinetics for Radical–Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory. United States. https://doi.org/10.1021/acs.jctc.9b00966
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Wu, Chia-Hua, Magers, D. Brandon, Harding, Lawrence B., Klippenstein, Stephen J., and Allen, Wesley D. Wed . "Reaction Profiles and Kinetics for Radical–Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory". United States. https://doi.org/10.1021/acs.jctc.9b00966. https://www.osti.gov/servlets/purl/1632850.
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@article{osti_1632850,
title = {Reaction Profiles and Kinetics for Radical–Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory},
author = {Wu, Chia-Hua and Magers, D. Brandon and Harding, Lawrence B. and Klippenstein, Stephen J. and Allen, Wesley D.},
abstractNote = {Radical-radical abstractions in hydrocarbon oxidation chemistry are disproportionation reactions that are generally exothermic with little or no barrier yet are underappreciated and poorly studied. Such challenging multireference electronic structure problems are tackled here using the recently developed state-specific multireference coupled cluster methods Mk-MRCCSD and Mk-MRCCSD(T), as well as the companion perturbation theory Mk-MRPT2 and the established MRCISD, MRCISD+Q, and CASPT2 approaches. Reaction paths are investigated for five prototypes involving radical-radical hydrogen abstraction: H + BeH → H2+ Be, H + NH2 → H2 + NH, CH3 + C2H5→ CH4 + C2H4, H + C2H5 → H2 + C2H4, and H + HCO → H2 + CO. Full configuration interaction (FCI) benchmark computations for the H + BeH, H + NH2, and H + HCO reactions prove that Mk-MRCCSD(T) provides superior accuracy for the interaction energies in the entrance channel, with mean absolute errors less than 0.3 kcal mol(-1) and percentage deviations less than 10% over the fragment separations of relevance to kinetics. To facilitate combustion studies, energetics for the CH3 + C2H5, H + C2H5, and H + HCO reactions were computed at each level of theory with correlation-consistent basis sets (cc-pVXZ, X = T, Q 5) and extrapolated to the complete basis set (CBS) limit. These CBS energies were coupled with CASPT2 projected vibrational frequencies along a minimum energy path to obtain rate constants for these three reactions. The rigorous Mk-MRCCSD(T)/CBS results demonstrate unequivocally that these three reactions proceed with no barrier in the entrance channel, contrary to some earlier predictions. Mk-MRCCSD(T) also reveals that the economical CASPT2 method performs well for large interfragment separations but may deteriorate substantially at shorter distances.},
doi = {10.1021/acs.jctc.9b00966},
journal = {Journal of Chemical Theory and Computation},
number = 3,
volume = 16,
place = {United States},
year = {Wed Feb 19 00:00:00 EST 2020},
month = {Wed Feb 19 00:00:00 EST 2020}
}
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  • DOI: 10.1002/wcms.93

An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
journal, October 1995

On the ab initio determination of higher‐order force constants at nonstationary reference geometries
journal, February 1993

  • Allen, Wesley D.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 98, Issue 4
  • DOI: 10.1063/1.464127

Adiabatic approximations to internal rotation
journal, June 2006

  • Allen, Wesley D.; Bodi, Andras; Szalay, Viktor
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2207614

Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory
journal, December 2010

  • Das, Sanghamitra; Kállay, Mihály; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 133, Issue 23
  • DOI: 10.1063/1.3515478

Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz
journal, February 2010

  • Das, Sanghamitra; Mukherjee, Debashis; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3310288

Rethinking linearized coupled-cluster theory
journal, April 2009

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 130, Issue 14
  • DOI: 10.1063/1.3115467

Variable reaction coordinate direct RRKM theory
journal, March 1997

  • Klippenstein, Stephen J.; Allen, Wesley D.
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 101, Issue 3
  • DOI: 10.1002/bbpc.19971010315

C2V Insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model
journal, March 1983

  • Purvis, George D.; Shepard, Ron; Brown, Franklin B.
  • International Journal of Quantum Chemistry, Vol. 23, Issue 3
  • DOI: 10.1002/qua.560230307

How accurate is the CASPT2 method?
journal, January 2006

  • Azizi, Zahra; Roos, Bj?rn O.; Veryazov, Valera
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 23
  • DOI: 10.1039/b603046g

Theoretical investigation of excited and Rydberg states of imidogen radical NH: Potential energy curves, spectroscopic constants, and dipole moment functions
journal, June 2007

  • Owono Owono, L. C.; Jaidane, N.; Kwato Njock, M. G.
  • The Journal of Chemical Physics, Vol. 126, Issue 24
  • DOI: 10.1063/1.2741260

The Photolysis of Methyl Ethyl Ketone
journal, June 1955

  • Ausloos, P.; Steacie, E. W. R.
  • Canadian Journal of Chemistry, Vol. 33, Issue 6
  • DOI: 10.1139/v55-122

830. The interactions of the lower alkyl radicals. Part I. Methyl, ethyl, and n-propyl radicals
journal, January 1963

Pressure dependence of the methyl radical combination reaction
journal, January 1968

  • Grotewold, J.; Lissi, E. A.; Neumann, M. G.
  • Journal of the Chemical Society A: Inorganic, Physical, Theoretical
  • DOI: 10.1039/j19680000375

Pressure-dependence of alkyl radical reactions
journal, January 1966

  • Grotewold, J.; Lissi, E. A.; Neumann, M. G.
  • Chemical Communications (London), Issue 1
  • DOI: 10.1039/c19660000001

Reactions of Methyl with Ethyl Radicals
journal, June 1958

  • Heller, C. A.
  • The Journal of Chemical Physics, Vol. 28, Issue 6
  • DOI: 10.1063/1.1744392

Disproportionation and combination reactions of simple alkyl radicals: methyl, ethyl, n -propyl, and isopropyl
journal, October 1967

  • Terry, J. O.; Futrell, J. H.
  • Canadian Journal of Chemistry, Vol. 45, Issue 20
  • DOI: 10.1139/v67-379

Reactions of alkyl radicals. Part 1.—Methyl radical photosensitized decomposition of ethyl formate
journal, January 1962

Reaction of hydrogen atoms with ethane
journal, January 1974

  • Camilleri, Patrick; Marshall, Roger M.; Purnell, J. Howard
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 70, Issue 0
  • DOI: 10.1039/f19747001434

Quantitative detection of HCO behind shock waves: The thermal decomposition of HCO
journal, October 2002

  • Friedrichs, Gernot; Herbon, John T.; Davidson, David F.
  • Physical Chemistry Chemical Physics, Vol. 4, Issue 23
  • DOI: 10.1039/b205692e

Kinetics of the reaction between formyl radicals and atomic hydrogen
journal, January 1987

  • Timonen, Raimo S.; Ratajczak, Emil.; Gutman, David.
  • The Journal of Physical Chemistry, Vol. 91, Issue 3
  • DOI: 10.1021/j100287a039

Kinetics of the reactions of HCO with H and D atoms
journal, July 1998

  • Ziemer, H.; Dóbé, S.; Wagner, H. Gg.
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 102, Issue 7
  • DOI: 10.1002/bbpc.19981020702

Classical Trajectory Study of the Reaction between H and HCO †
journal, July 2007

  • Troe, Jürgen; Ushakov, Vladimir
  • The Journal of Physical Chemistry A, Vol. 111, Issue 29
  • DOI: 10.1021/jp0674017
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