Computational study of the reaction of C3H3 with HNCO and the decomposition of C4H4NO radicals

Ab initio CCSD(T)/CBS(T,Q,5)//M06‐2X/aug‐cc‐pVTZ calculations have been applied to figure out the C4H4NO (isopropyl aminocarbonyl) potential energy surface (PES). The resulting energetics and molecular parameters of all species involved in the system have been then employed in the TST and RRKM/ME co...

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Veröffentlicht in:	International journal of chemical kinetics 2022-08, Vol.54 (8), p.447-460
Hauptverfasser:	Nguyen, Tue N., Trang, Hoang T. Tue, Nguyen, Nghia T., Pham, Tien V.
Format:	Artikel
Sprache:	eng
Schlagworte:	C4H4NO CBS CCSD(T) Decomposition reactions Enthalpy M06‐2X Mathematical analysis Potential energy Pressure dependence Rate constants RRKM Temperature dependence
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