Ab initio kinetics of the HOSO2 + 3O2 → SO3 + HO2 reaction

Author:

Mai Tam V.-T.12345ORCID,Duong Minh V.12345ORCID,Nguyen Hieu T.12345ORCID,Huynh Lam K.6758ORCID

Affiliation:

1. Molecular Science and Nano-Materials Lab

2. Institute for Computational Science and Technology

3. SBI Building

4. Quang Trung Software City

5. Ho Chi Minh City

6. International University

7. Vietnam National University – HCMC

8. Vietnam

Abstract

The detailed kinetic mechanism of the HOSO2 + 3O2 reaction, which plays a pivotal role in the atmospheric oxidation of SO2, was investigated using accurate electronic structure calculations and novel master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) rate model.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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