✦ LIBER ✦

A theoretical study of SiC2+

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

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 371 KB
Volume: 140
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80410-4

No coin nor oath required. For personal study only.

✦ Synopsis

An ab initio study at the Hartree-Fock level has been carried out to determine the structure of linear and cyclic Sic:. Fourthorder Msller-Plesset perturbation theory reveals that the cyclic isomer ( Czv symmetry) is the most stable, with a *A, ground state. Vibrational analysis at the Hartree-Fock level confirms that, unlike cyclic Sic*, Sic: (C,,) is a true minimum on the HF potential hypersurface.

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