Ab Initio Reaction Kinetics of CH3OĊ(═O) and ĊH2OC(═O)H Radicals.
作者： Ting Tan , Xueliang Yang , Yiguang Ju , Emily A. Carter
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摘要: The dissociation and isomerization kinetics of the methyl ester combustion intermediates methoxycarbonyl radical (CH3OĊ(═O)) (formyloxy)methyl (ĊH2OC(═O)H) are investigated theoretically using high-level ab initio methods Rice–Ramsperger–Kassel–Marcus (RRKM)/master equation (ME) theory. Geometries obtained at hybrid density functional theory (DFT) coupled cluster singles doubles with perturbative triples correction (CCSD(T)) levels found to be similar. We employ wave function refine potential energy surface: CCSD(T), multireference configuration interaction (MRSDCI) Davidson–Silver (DS) correction, averaged coupled-pair (MRACPF2) MRSDCI+DS MRACPF2 capture multiconfigurational character transition states (TSs) predict lower barrier heights than CCSD(T). temperature- pressure-dependent rate coefficients computed RRKM/ME in th...
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