Publications by authors named "Wen-Gang Zong"
The kinetic data of cyclopentadiene CH oxidation reactions are significant for the construction of aromatics oxidation mechanism because cyclopentadiene CH has been proved to be an important intermediate in the aromatics combustion. Kinetics for the elementary reactions on the potential energy surface (PES) relevant for the CH + HO reaction are studied in this work. Stationary points on the PES are calculated by employing the CCSD(T)/cc-pVTZ//B3LYP/6-311G(d,p) level of theory.
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- - The isodesmic reaction method is utilized to analyze the potential energy surface (PES) and rate constants for barrierless unimolecular dissociation reactions in alkanes, which produce two alkyl radicals, and their reverse processes.
- - A new correction approach is introduced to refine PES calculations at the UB3LYP/6-31+G(d,p) level, showing that deviations from the more accurate CASPT2/aug-cc-pVTZ level are significantly reduced from over 35 kcal/mol to within 2 kcal/mol after applying the correction.
- - The study also emphasizes the importance of considering pressure effects on rate constants, particularly at high temperatures, and highlights how molecular size influences these pressure-dependent rate constants