Theoretical investigation of the reaction mechanisms and kinetics of CFCl2CH2O2 and ClO in the atmosphere

The reaction between CFCl2CH2O2 radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions.

Rate coefficients and product branching ratios for (E)-2-butenal + H reactions

Thermal rate constants for the hydrogen abstraction reactions of (E)-2-butenal by hydrogen atoms were calculated, for the first time, using the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT).

Kinetic isotope effects in the water forming reaction H2/D2 + OH from rigorous close-coupling quantum dynamics simulations

Rigorous quantum dynamics simulations of thermal rate constants and kinetic isotope effects for the water-forming H2/D2 + OH reaction are presented, which show increased tunneling below 300 K and can serve as benchmarks for approximate methods.

Mechanism and thermal rate constants for complete series reactions of bromochlorophenols with H

Formation of bromochlorophenoxy radicals (BCPRs) from the reaction of bromochlorophenols (BCPs) with H can play the most central role in the formation of mixed polybrominated and chlorinated dibenzo-p-dioxins and dibenzofurans (PBCDD/Fs).