A systematic mechanistic survey on the reactions between OH radical and CH₃OH on ice

Abstract

A systematic survey was performed for binding energy and reaction path search calculations on ice. ONIOM(⍵B97X-D/Def2-TZVP:AMOEBA09) calculations suggested a range of binding energies for CH2OH radical (0.29 – 0.69 eV)...

Carbon Atom Condensation on NH3–H2O Ices. An Alternative Pathway to Interstellar Methanimine and Methylamine

“…The main drawback associated with these shortcomings is that we lose statistical insights on the variability of activation energies and reaction and report a single value out of a distribution of possible values. 62…”

“…Accepting these approximations, we reduce the extensive computational cost associated with this work and simplify the reaction network for easier inclusion in astrochemical models. The main drawback associated with these shortcomings is that we lose statistical insights on the variability of activation energies and reaction and report a single value out of a distribution of possible values …”

Determination of the Branching Ratio of CH3OH + OH Reaction on Water Ice Surface at 10 K

“…In fact, CH 3 OH and OH radicals are known to exist in various adsorption states on the ASW surface (Ferrero et al 2020;Miyazaki et al 2020). In addition, most recently, various reaction barriers depending on the adsorption structure of CH 3 OH and OH on ASW were calculated for their reaction (Sameera et al 2023). In that case, the rate constant ratio (i.e., k 1 /k 2 ) has a unique value depending on each PRC structure on the ASW surface.…”

“…This implies that the contributions of consumption by the sequential reaction with the diffusion of methoxy radicals are more significant than that of hydroxymethyl radicals in both isotopologues experiments. The adsorption energies of CH 3 O and CH 2 OH on ASW were calculated to be 0.32 eV (Sameera et al 2021) and 0.46 eV (Sameera et al 2023) as the average value for several adsorption sites. The value of CH 2 OH is significant, considering the value of CH 3 OH is 0.39 eV (Sameera et al 2023).…”

“…The adsorption energies of CH 3 O and CH 2 OH on ASW were calculated to be 0.32 eV (Sameera et al 2021) and 0.46 eV (Sameera et al 2023) as the average value for several adsorption sites. The value of CH 2 OH is significant, considering the value of CH 3 OH is 0.39 eV (Sameera et al 2023). Thus, the relation of diffusivity can be concluded to CH 3 O > CH 3 OH > CH 2 OH under the simple assumption that adsorption energy positively correlates to the activation energy of diffusion.…”