Ab initio characterization of linear C3Si isomers

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dc.contributor.authorInostroza, N.
dc.contributor.authorHochlaf, M.
dc.contributor.authorSenent, M. L.
dc.contributor.authorLetelier, J. R.
dc.date.accessioned2024-08-20T16:27:48Z
dc.date.available2024-08-20T16:27:48Z
dc.date.issued2008-08-01
dc.descriptionINDEXACIÓN: WEB OF SCIENCE.
dc.description.abstractAims. This paper presents an ab initio characterization of linear isomers of C3Si, which are suitable species for astrophysical detection in carbon-rich sources. Methods. By the help of multiconfigurational calculations, two linear minima are characterized, namely l-SiCCC and l-CSiCC, whose relative energy is 3.3 eV, and their electronic ground states have X-3 Sigma(-) symmetry, and their electronic spectra present a high density of electronic states at low energy. Anharmonic spectroscopic parameters are predicted for both isomers and for different isotopomers using second order perturbation theory and force fields derived form 6D-potential energy surfaces. Results. The fundamental frequencies of the IR active bendings are predicted to lie around 434 cm(-1) and 169 cm(-1) for l-SiCCC. The rotational constants (Be) are computed to be 2753.16 MHz for l-SiCCC and 3205.37 MHz for l-CSiCC. For l-SiCCC, a relatively large spin-spin constant (lambda = -0.605 cm(-1)) arises from the interaction between the ground X3S- and the lowest (1)Sigma(+) excited state, located at 0.46 eV, resulting in complex vibrational IR-band shapes, at least, when the low-frequency bendings are excited.
dc.identifier.citationASTRONOMY & ASTROPHYSICS, Volume 486, Issue 3, Page 1047-1052
dc.identifier.doi10.1051/0004-6361:200809556
dc.identifier.issn0004-6361
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/59379
dc.language.isoen
dc.publisherEDP Sciences
dc.subjectCORRELATED MOLECULAR CALCULATIONS
dc.subjectGAUSSIAN-BASIS SETS
dc.subjectLABORATORY DETECTION
dc.subjectROTATIONAL SPECTRUM
dc.subjectINFRARED BAND
dc.subjectSIC3
dc.subjectINTERSTELLAR
dc.subjectGEOMETRY
dc.subjectC-4
dc.titleAb initio characterization of linear C3Si isomers
dc.typeArtículo
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