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• W2103651639 startingPage "7047" @default.
• W2103651639 abstract "The CH4 + HO2• reaction is studied by using explicitly correlated coupled-cluster theory with singles and doubles (CCSD-R12) in a large 19s14p8d6f4g3h basis (9s6p4d3f for H) to approach the basis-set limit at the coupled-cluster singles−doubles level. A correction for connected triple excitations is obtained from the conventional CCSD(T) coupled-cluster approach in the correlation-consistent quintuple-ζ basis (cc-pV5Z). The highly accurate results for the methane reaction are used to calibrate the calculations of the hydroperoxyl-radical hydrogen abstraction from other alkanes. For the alkanes CnH2n+2 with n = 2 → 4, the reactions are investigated at the CCSD(T) level in the correlation-consistent triple-ζ (cc-pVTZ) basis. The results are adjusted to the benchmark methane reaction and compared with those from other approaches that are commonly used in the field such as CBS-QB3, CBS-APNO, and density functional theory. Rate constants are computed in the framework of transition state theory, and the results are compared with previous values available." @default.
• W2103651639 created "2016-06-24" @default.
• W2103651639 creator A5009308177 @default.
• W2103651639 creator A5014682778 @default.
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• W2103651639 date "2008-07-01" @default.
• W2103651639 modified "2023-10-02" @default.
• W2103651639 title "Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for C_<i>n</i>H_2<i>n</i>+2 where <i>n</i> = 2 → 4" @default.
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• W2103651639 doi "https://doi.org/10.1021/jp8012464" @default.
• W2103651639 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18610940" @default.
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