Effect of ammonia and water molecule on OH + CH₃OH reaction under tropospheric condition.

ABSTRACT: The rate coefficients for OH + CH₃OH and OH + CH₃OH (+ X) (X = NH₃, H₂O) reactions were calculated using microcanonical, and canonical variational transition state theory (CVT) between 200 and 400 K based on potential energy surface constructed using CCSD(T)//M06-2X/6-311++G(3df,3pd). The results show that OH + CH₃OH is dominated by the hydrogen atoms abstraction from CH₃ position in both free and ammonia/water catalyzed ones. This result is in consistent with previous experimental and theoretical studies. The calculated rate coefficient for the OH + CH₃OH (8.8 × 10^-13 cm³ molecule^-1 s^-1), for OH + CH₃OH (+ NH₃) [1.9 × 10^-21 cm³

SUBMITTER: Ali MA 

PROVIDER: S-EPMC8190139 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature