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Chemical Sciences Division
Applied Chemicals and Materials Division
Li, Q.S.; Luo, Q.
Direct ab initio dynamics study of the reaction of the hydrogen atom with formyl chloride
J. Phys. Chem. A
10435 - 10440
HC(O)Cl + H· → HCO + HCl
300 - 2500
5.83x10-13 [cm3/molecule s] (T/298 K)1.90 e-25086 [J/mole]/RT
Rate constant is pressure independent
The authors have used ab initio calculations to investigate the reaction of atomic hydrogen with formyl chloride. The geometries, harmonic vibrational frequencies, energies, and enthalpies of all of the stationary points are calculated at the BHandHLYP, MP2, and QCISD levels of theory with the cc-pVDZ basis set. The minimum energy paths (MEPs) of both reactions are calculated with the same methods, and then further refined with single-point multilevel energy calculations. Theoretical rate constants for abstraction of H and Cl were obtained over the temperature range 300-2500 K using POLYRATE 8.2 (Truhlar and co-workers) which uses improved canonical variational transition-state theory (ICVT) incorporating the small curvature tunneling correction (SCT) method proposed by Truhlar and co-workers.
The listed rate expression is calculated from the ICVT/SCT rate constants at the HL//BHandHLYP/cc-pVDZ level.
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Rate constant values calculated from the Arrhenius expression:
|T (K)||k(T) [cm3/molecule s]|