The location of stationary points in the reaction of fluoroformyloxyl radical (FCO2(C2V)) with atomic hydrogen: A computational study on the pathways of the singlet and triplet reaction and intersystem crossing

Autor:	Esmail Vessally, Abdolvahab Seif, Moein Goodarzi, Sattar Ebrahimi
Rok vydání:	2013
Předmět:	Reaction mechanism Hydrogen chemistry.chemical_element Condensed Matter Physics Photochemistry Biochemistry Potential energy Intersystem crossing chemistry Ab initio quantum chemistry methods Singlet fission Molecule Singlet state Physical and Theoretical Chemistry
Zdroj:	Computational and Theoretical Chemistry. 1022:86-93
ISSN:	2210-271X
DOI:	10.1016/j.comptc.2013.08.022
Popis:	Ab initio calculations at the UMP2/cc-pVTZ level were used to determine the stationary points of fluoroformyloxyl (FCO 2 (C 2V )) with atomic hydrogen reaction on both singlet and triplet potential energy surfaces. One intersystem crossing has been found between triplet and singlet potential energy surfaces. Calculations reveal that the FCO 2 (C 2V ) + H reaction can progress on both singlet and triplet potential energy surfaces by the attack of atomic hydrogen to O–atom of FCO 2 (C 2V ) molecule to form the main products of OH + FCO and HF + CO 2 . The intersystem crossing has a negligible role in the reaction mechanism of FCO 2 (C 2V ) + H.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f4cae5a9e69bf1a02aba17eb47c6aa43 https://doi.org/10.1016/j.comptc.2013.08.022 Zobrazit plný text záznamu Full Text from ScienceDirect