Non-adiabatic direct dynamics calculations were carried out to investigate the radical and molecular decomposition channels of formic acid. The calculations show, in agreement with experiment, that the HCO + OH dissociation channel accounts for 70% of the product yields. In addition, the molecular eliminations of CO and CO2 are minor channels, with a CO/CO2 branching ratio that depends on what isomer is initially excited to the S1 state. This result is also in qualitative agreement with experimental results in an Ar matrix environment.
Photodissociation of formic acid. A trajectory surface hopping study
GRANUCCI, GIOVANNI;PERSICO, MAURIZIO;
2005-01-01
Abstract
Non-adiabatic direct dynamics calculations were carried out to investigate the radical and molecular decomposition channels of formic acid. The calculations show, in agreement with experiment, that the HCO + OH dissociation channel accounts for 70% of the product yields. In addition, the molecular eliminations of CO and CO2 are minor channels, with a CO/CO2 branching ratio that depends on what isomer is initially excited to the S1 state. This result is also in qualitative agreement with experimental results in an Ar matrix environment.File in questo prodotto:
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