Photodissociation Dynamics of Formic Acid at 230 nm: A Computational Study of the CO and CO₂ Forming Channels.

ABSTRACT: Recent photolysis experiments with formic acid suggest that the roaming mechanism is a significant CO-forming pathway at a photolysis energy of 230 nm. While previous computational studies have identified multiple dissociation pathways for CO-forming channels, the dynamic features of these pathways remain poorly understood. This study investigates the dissociation dynamics of the CO + H₂O and CO₂ + H₂ channels in the ground state (S₀) of formic acid using direct dynamics simulation and the generalized multi-center impulsive model (GMCIM) at 230 nm. Computational results summarize the characteristics of the product states from six different dissociation pathways, including two roaming pathways. A comparison of the simulated speed distribution of C

SUBMITTER: Ku YS 

PROVIDER: S-EPMC11789143 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature