Author/Authors :
Max and Zdetsis، نويسنده , , Aristides and Engels، نويسنده , , Bernd and Hanrath، نويسنده , , Michael and Peyerimhoff، نويسنده , , Sigrid D، نويسنده ,
Abstract :
Ab initio calculations including coupled cluster CCSD(T) and multi-reference configuration interaction treatments predict the linear C6Si chain to be more stable by about 5 kcal/mol than the ring isomer with C2v symmetry. Electron correlation effects are found to be much larger for the compact ring structure than for the extended linear chain. Approximate values for the first electronically excited states and for vibrational IR frequencies are given to guide spectroscopic detection of this molecule.
