Publications by authors named "Chun-Fang He"
In this work, the density functional and high-level ab initio theories are adopted to investigate the mechanisms and kinetics of reaction of (CH)CC(O)X (X = F, Cl, and Br) with atomic chlorine. Rate coefficients for the reactions of chlorine atom with (CH)CC(O)F (k), (CH)CC(O)Cl (k), and (CH)CC(O)Br (k) are calculated using canonical variational transition state theory coupled with small curvature tunneling method over a wide range of temperatures from 250 to 1000 K. The dynamic calculations are performed by the variational transition state theory with the interpolated single-point energies method at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of theory.
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- The study explores how methylamine and dimethylamine affect the hydrolysis of nitrogen monoxide (NO) through theoretical calculations of molecular clusters.
- Results indicate that incorporating methylamine lowers the energy barrier for the reaction compared to ammonia, suggesting amines are more effective in promoting the hydrolysis of NO.
- The findings reveal that additional water molecules help stabilize transition states and product complexes, leading to the formation of larger aerosol particles from complexes like CHNHNO and NHNO.