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

Wu, Chia-Hua; Magers, D. Brandon; Harding, Lawrence B.; Klippenstein, Stephen J.; Allen, Wesley D.

doi:10.1021/acs.jctc.9b00966

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

Journal Article · Wed Feb 19 00:00:00 EST 2020 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.9b00966· OSTI ID:1632850

Wu, Chia-Hua ^[1];

^[2];

^[3];

^[3]; Allen, Wesley D. ^[1]

Univ. of Georgia, Athens, GA (United States)
Univ. of Georgia, Athens, GA (United States); Belhaven Univ., Jackson, MI (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1632850

Journal Information:: Journal of Chemical Theory and Computation, Vol. 16, Issue 3; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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