✦ LIBER ✦

Theoretical studies of potential astrophysical molecules. The ClCC and SC2H radicals

✍ Scribed by A. Largo-Cabrerizo; C. Barrientos

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 621 KB
Volume: 155
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87472-x

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✦ Synopsis

An ab initio study of the low-lying states of CICC and SCrH has been carried out. In the case of ClCC a 2Z+ state lies lowest in energy at the UHF level, but correlation effects favour a zTI state, which is predicted to be the ground state. In the case of S&H, a linear SCCH species (2H state) is found to be the ground state, whereas a "A" state is the lowest-lying HSCC species. The estimated rotational constants and asymmetry parameter for the ZA" state are compatible with those for a newly detected radical in space, and it is shown to possess a high dipole moment. HSCC seems the most likely candidate for the new radical.

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