info:eu-repo/semantics/article
Role of the recombination channel in the reaction between the HO and HO2 radicals
Fecha
2017-01Registro en:
Badenes, Maria Paula; Tucceri, Maria Eugenia; Cobos, Carlos Jorge; Role of the recombination channel in the reaction between the HO and HO2 radicals; American Chemical Society; Journal of Physical Chemistry A; 121; 2; 1-2017; 440-447
1089-5639
CONICET Digital
CONICET
Autor
Badenes, Maria Paula
Tucceri, Maria Eugenia
Cobos, Carlos Jorge
Resumen
The kinetics of the gas phase recombination reaction HO + HO2 + He ⇒ HOOOH + He has been studied between 200 and 600 K by using the SACM/CT model and the unimolecular rate theory. The molecular properties of HOOOH were derived at the CCSD(T)/aug-cc-pVTZ ab initio level of theory, while relevant potential energy features of the reaction were calculated at the CCSD(T)/aug-cc-pVTZ//CCSD(T)/aug-cc-pVDZ level. The resulting high and low pressure limit rate coefficients are k∞ = 3.55 × 10-12 (T/300)0.20 cm3 molecule-1 s-1 and k0 = [He] 1.55 × 10-31 (T/300)-3.2 cm3 molecule-1 s-1. The rate coefficients calculated over the 6 × 10-4-400 bar range are smaller at least in a factor of about 60 than the consensus value determined for the main reaction channel HO + HO2 ⇒ H2O + O2, indicating that the recombination pathway is irrelevant.