Abstract
► The photodissociation reactions of methyl formate in the S 1 and T 1 states. ► Dissociations to CH 3 O + HCO and to CH 3 + HCO 2 in the S 1 state of methyl formate. ► A sketch of the relative energy profile for the dissociation of methyl formate. In this study, we revisit the photodissociation reactions of methyl formate in the T 1 and S 1 states. The geometries of the transition states of the dissociation channels to CH 3 O + HCO, CH 3 OCO + H, and CH 3 + HCO 2 in the S 1 and T 1 states are optimized at the CAS(10,8) level of theory with 6-311G(2df,2pd) and 6-31G(d,p) basis sets. According to the CASPT2 calculations, the dissociation to CH 3 O + HCO on the S 1 surface is the dominant reaction in the photodissociation of methyl formate, and the dissociation to CH 3 + HCO 2 on the S 1 surface is the minor one.
Published Version
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