title: Role of the Recombination Channel in the Reaction between the HO and HO2Radicals.
abstract: 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)0.20cm3molecule-1s-1and k0= [He] 1.55 × 10-31(T/300)-3.2cm3molecule-1s-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.
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CONICET , Casilla de Correo 16, Sucursal 4, 1900 La Plata, Argentina.
authors.forename: María P
authors.identifier: http://orcid.org/0000-0003-1157-4790
authors.initials: MP
authors.lastname: Badenes
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CONICET , Casilla de Correo 16, Sucursal 4, 1900 La Plata, Argentina.
authors.forename: María E
authors.initials: ME
authors.lastname: Tucceri
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CONICET , Casilla de Correo 16, Sucursal 4, 1900 La Plata, Argentina.
authors.forename: Carlos J
authors.initials: CJ
authors.lastname: Cobos