Can a single ammonia and water molecule enhance the formation of methanimine under tropospheric conditions?: kinetics of ^•CH₂NH₂ + O₂ (+NH₃/H₂O).

ABSTRACT: The aminomethyl (•CH₂NH₂) radical is generated from the photo-oxidation of methylamine in the troposphere and is an important precursor for new particle formation. The effect of ammonia and water on the gas-phase formation of methanimine (CH₂NH) from the ^•CH₂NH₂ + O₂ reaction is not known. Therefore, in this study, the potential energy surfaces for ^•CH₂NH₂ + O₂ (+NH₃/H₂O) were constructed using ab initio//DFT, i.e., coupled-cluster theory (CCSD(T))//hybrid-density functional theory, i.e., M06-2X with the 6-311++G (3df, 3pd) basis set. The Rice-Ramsperger-Kassel-Marcus (RRKM)/master equation (ME) simulation with Eckart's asymmetr

SUBMITTER: Dash MR 

PROVIDER: S-EPMC10552757 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature