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A preliminary theoretical study of the SiC2H radical: Implications in astrophysics

✍ Scribed by A. Largo-Cabrerizo; J.R. Flores

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 340 KB
Volume: 147
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80229-x

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✦ Synopsis

An ab initio study of the low-lying states of SiC2H has been carried out at the unrestricted Hartree-Fock level. A linear SiCCH species ('II) is found to be the ground state, with a cyclic *A' state lying about 4.5 kcal/mol higher at correlated levels. A *A (C, symmetry) state is found to be the lowest-lying state of HSiCC. In view of the predicted rotational constants and dipole moments, the possibility of any of these SiC2H species being the new radical recently detected in space is discussed.

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