2024-03-28T08:05:23Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/223232021-05-12T11:29:42Zcom_10261_135com_10261_4col_10261_388
DIGITAL.CSIC
author
Massó, Helena
author
Senent, María Luisa
author
Rosmus, P.
author
Hochlaf, M.
2010-03-12T11:04:45Z
2010-03-12T11:04:45Z
2006-06
Journal of Chemical Physics 124(23): 234304 (2006)
0021-9606
http://hdl.handle.net/10261/22323
10.1063/1.2187972
The 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.
eng
openAccess
Electronic structure calculations on the C4 cluster
artículo
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URL
https://digital.csic.es/bitstream/10261/22323/1/httpGetPDFServlet.pdf
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httpGetPDFServlet.pdf
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https://digital.csic.es/bitstream/10261/22323/4/httpGetPDFServlet.pdf.txt
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httpGetPDFServlet.pdf.txt