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• W2007036516 abstract "We present a direct ab initio and hybrid density functional theory dynamics study of the thermal rate constants of the unimolecular decomposition reaction of C2H5O-->CH2O + CH3 at a high-pressure limit. MPW1K/6-31+G(d,p), MP2/6-31+G(d,p), and MP2(full)/6-31G(d) methods were employed to optimize the geometries of all stationary points and to calculate the minimum energy path (MEP). The energies of all the stationary points were refined at a series of multicoefficient and multilevel methods. Among all methods, the QCISD(T)/aug-cc-pVTZ energies are in good agreement with the available experimental data. The rate constants were evaluated based on the energetics from the QCISD(T)/aug-cc-pVTZ//MPW1K/6-31+G(d,p) level of theory using both microcanonical variational transition state theory (microVT) and RRKM theory with the Eckart tunneling correction in the temperature range of 300-2500 K. The calculated rate constants at the QCISD(T)/aug-cc-pVTZ/MPW1K/6-31+G(d,p) level of theory are in good consistent with experimental data. The fitted three-parameter Arrhenius expression from the microVT/Eckart rate constants in the temperature range 200-2500 K is k = 2.52 x 10(12)T(0.41)e(-8894.0/T) s(-1). The falloff curves of pressure-dependent rate constants are performed using master-equation method within the temperature range of 391-471 K. The calculated results are in good agreement with the available experimental data." @default.
• W2007036516 created "2016-06-24" @default.
• W2007036516 creator A5010776860 @default.
• W2007036516 creator A5014014197 @default.
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• W2007036516 date "2003-11-19" @default.
• W2007036516 modified "2023-10-17" @default.
• W2007036516 title "A dual-levelab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O ? CH2O + CH3" @default.
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• W2007036516 doi "https://doi.org/10.1002/jcc.10373" @default.
• W2007036516 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/14648620" @default.
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