dc.creator Senent, M. L. en_US dc.creator Brites, V. en_US dc.creator Hochlaf, M. en_US dc.date.accessioned 2010-07-12T14:16:55Z dc.date.available 2010-07-12T14:16:55Z dc.date.issued 2010 en_US dc.identifier 2010-TI-02 en_US dc.identifier.uri http://hdl.handle.net/1811/46292 dc.description Author Institution: Departamento de Astrofisica Molecular e Infrarroja; Instituto de Estructura de la Materia, C.S.I.C., Serrano 121; Madrid 28006, SPAIN; Universite Paris-Est, Laboratoire de Modelisation et; Simulation Multi Echelle, MSME FRE 3160 CNRS, 5 boulevard Descartes; 77454 Marne-la-Vallee, FRANCE en_US dc.description.abstract Using state-of-the-art theoretical methods, we investigate the stable isomers of $C_4^-$, $C_4$H and $C_4H^-$. Three of them are relevant for astrophysics and astrochemistry. These computations are performed using interaction configuration ab initio methods and the aug-cc-pVXZ (X=T,Q) basis sets. In addition to the linear isomers, we predict the existence of several cyclic and branched forms for these molecules. For all the molecular species of interest here, sets of spectroscopic parameters are determined with perturbation theory, which compare quite well with experiment. For $\it{l}-C_4H^- (X^1\Sigma^+)$, the quartic force field is computed at the coupled cluster level of theory. This force field is derived from full nine-dimensional potential energy surface generated close to the equilibrium geometry of this anion. Finally, we treat the photochemistry processes of the hydrogen attachment and the electron attachment reactions that may lead to the formation of the $C_4H^-$ from either $C_4^-$ or $C_4H$. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title CHARACTERIZATION AND FORMATION PROCESSES OF $C_4^-$, $C_4H$ and $C_4H^-$ en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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