| Autor: |
Badenes, María P., Tucceri, María E., Cobos, Carlos J. |
| Zdroj: |
The Journal of Physical Chemistry - Part A; 20240101, Issue: Preprints |
| Abstrakt: |
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. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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