Photodissociation of formic acid: A trajectory surface hopping study

Autor:	Emilio Martínez-Núñez, Giovanni Granucci, Saulo A. Vázquez, Carlos M. Estévez, Maurizio Persico
Rok vydání:	2005
Předmět:	Formic acid Branching fraction Photodissociation General Physics and Astronomy Surface hopping Photochemistry Dissociation channel Molecular decomposition Matrix (chemical analysis) chemistry.chemical_compound chemistry Excited state Physical chemistry Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 412:35-40
ISSN:	0009-2614
Popis:	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 CO 2 are minor channels, with a CO/CO 2 branching ratio that depends on what isomer is initially excited to the S 1 state. This result is also in qualitative agreement with experimental results in an Ar matrix environment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fceddbaf5443178e2f852f52d0fe4675 https://doi.org/10.1016/j.cplett.2005.06.091 Zobrazit plný text záznamu Full Text from ScienceDirect