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Ab initio study of the photodissociation of radical molecules of astrochemical interest

AutorBouallagui, A.; Zanchet, Alexandre ; Jaidane, N.; Yazidi, O.; Senent, María Luisa ; Bañares, Luis; García Vela, Alberto
Fecha de publicación17-ene-2017
EditorEuropean Cooperation in the Field of Scientific and Technical Research
CitaciónThe Astrochemical Week (2017)
ResumenSeveral radical molecules of astrochemical interest have been studied theoretically in order to characterize the electronic states (and the couplings beteeen them) involved in the different photodissociation pathways leading to fragmentation of the radical. Specifically, the radicals studied are CH3, CH3CH2, and the methoxy family CH3X (X = O, S). Highly correlated ab initio techniques have been used in the studies. In the cases of CH3 [1]-[3] and CH3X (X = O, S) [4], the potential-energy surfaces and couplings for the corresponding ground and excited electronic states were characterized using a two-dimensional representation that includes the CH2-H and CH3-X dissociative coordinate and the CH2 and CH3 umbrella angle, respectively. For the CH3CH2 radical, there are three possible dissociative coordinates (namely CH3-CH2, CH3CH-H, and H-CH2CH2), and the different electronic states involved in those dissociation pathways have been characterized along with their corresponding couplings by using a one-dimensional representation in the above three dissociative coordinates [5]. The possible photodissociation mechanisms of the radical molecues studied are discussed in the light of the ab initio data obtained. Recent experimental results on the photodissociation of CH3 [1], [2] have been successfully interpreted with the aid of the present theoretical results.
DescripciónConferencia invitada. -- COST Action CM1401, Faro- (Portugal), 16-20 Jan 2017. -- https://astrochem2017.sciencesconf.org/
URIhttp://hdl.handle.net/10261/164709
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