dc.creator | Badenes, Maria Paula | |
dc.creator | Tucceri, Maria Eugenia | |
dc.creator | Cobos, Carlos Jorge | |
dc.date.accessioned | 2018-07-17T13:14:56Z | |
dc.date.available | 2018-07-17T13:14:56Z | |
dc.date.created | 2018-07-17T13:14:56Z | |
dc.date.issued | 2017-01 | |
dc.identifier | 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 | |
dc.identifier | 1089-5639 | |
dc.identifier | http://hdl.handle.net/11336/52332 | |
dc.identifier | CONICET Digital | |
dc.identifier | CONICET | |
dc.description.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)0.20 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. | |
dc.language | eng | |
dc.publisher | American Chemical Society | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpca.6b10427 | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10427 | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.title | Role of the recombination channel in the reaction between the HO and HO2 radicals | |
dc.type | info:eu-repo/semantics/article | |
dc.type | info:ar-repo/semantics/artículo | |
dc.type | info:eu-repo/semantics/publishedVersion | |