Proton-transport catalysis and proton-abstraction reactions: Anab initiodynamical study of X+HOC+ and XH++CO (X=Ne, Ar, and Kr)

Autor:	Leo Radom, Michael A. Collins, Andrew J. Chalk, Simon Petrie
Rok vydání:	2000
Předmět:	Proton Krypton Ab initio General Physics and Astronomy chemistry.chemical_element Catalysis chemistry Computational chemistry Ab initio quantum chemistry methods Proton transport Excited state Proton affinity Physical chemistry Physical and Theoretical Chemistry
Zdroj:	The Journal of Chemical Physics. 112:6625-6634
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.481235
Popis:	Ab initio potential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC+ and of XH+ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC+→OCH++X, and abstraction, X+HOC+→XH++CO, has been examined, and found to favor abstraction in the cases where both processes are energetically allowed. The reaction of XH+ with CO is found to produce highly vibrationally excited [CHO]+ products.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e0509f4562c3f0d54119c8c4acfae1e5 https://doi.org/10.1063/1.481235 Zobrazit plný text záznamu