Accurate determination of reaction energetics and kinetics of the HO2• O3 ⟶ OH•+ 2O2 reaction

In the present work, we have studied the HO 2 ˙ + O 3 → HO˙ + 2O 2 reaction using chemical kinetics and quantum chemical calculations. We have employed the post-CCSD(T) method to estimate the barrier height and reaction energy for the title reaction. In the post-CCSD(T) method, we have included zero...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-03, Vol.25 (11), p.8153-8160
Main Authors: Rai, Philips Kumar, Kumar, Pradeep
Format: Article
Language:English
Subjects:
Computation
Excitation
Quantum chemistry
Rate constants
Reaction kinetics
Zero point energy
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