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Electronic structure calculations on the C4 cluster

AutorMassó, Helena ; Senent, María Luisa ; Rosmus, P.; Hochlaf, M.
Fecha de publicaciónjun-2006
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 124(23): 234304 (2006)
ResumenThe ground and the electronically excited states of the C4 radical are studied using interaction configuration methods and large basis sets. Apart from the known isomers [l-C4(X ) and r-C4(X )], it is found that the ground singlet surface has two other stationary points: s-C4(X ) and d-C4(X ). The d-C4 form is the third isomer of this cluster. The isomerization pathways from one form to the other show that deep potential wells are separating each minimum. Multireference configuration interaction studies of the electronic excited states reveal a high density of electronic states of these species in the 0–2 eV energy ranges. The high rovibrational levels of l-C4() undergo predissociation processes via spin-orbit interactions with the neighboring state.
Descripción8 pages, 5 figures, 4 tables, 1 scheme.
Versión del editorhttp://dx.doi.org/10.1063/1.2187972
URIhttp://hdl.handle.net/10261/22323
DOI10.1063/1.2187972
ISSN0021-9606
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