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Theoretical study of the photodissociation of the ethyl radical from the 3s and 3p Rydberg states

AuthorsBouallagui, A.; Zanchet, Alexandre CSIC ORCID; Jaidane, N.; Senent, María Luisa CSIC ORCID ; Bañares, Luis; García Vela, Alberto CSIC ORCID
Issue Date11-Sep-2016
CitationXXI European Conference on the Dynamics of Molecular Systems (2016)
AbstractEthyl radical, C2H5, is an intermediate of central importance in hydrocarbon combustion [1]. As one of the simplest alkyl radicals, ethyl represents an important prototype for more dynamically complicated radicals. There have been numerous studies on the photodissociation process of this radical in order to elucidate its dissociation dynamics [2,3]. The photodissociation of the ethyl radical takes place by exciting the system to predissociative 3s or 3p Rydberg states, which can then decay into three product channels : CH3+CH2, CH2CH2+H and CHCH3+H. To gain some insight on the possible photodissociation mechanism, high level ab initio electronic structure calculations were carried out using multireference internally contracted single and double excitation configuration interaction method, with AVTZ basis sets. The adiabatic potential energy curves of the excited electronic states involved in the process have been calculated for the above three dissociation channels for the first time. The possible dissociation mechanisms are discussed.
DescriptionMOLEC 2016, Toledo (Spain), 11 - 16 September 2016
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
(CFMAC-IEM) Comunicaciones congresos

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