Importance of multicenter bonding in the structure of Si3C3

✍ Scribed by Max Mühlhäuser; Georgios Froudakis; Aristides Zdetsis; Sigrid D. Peyerimhoff

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 649 KB
• Volume: 204
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)89214-3

✦ Synopsis

We have investigated the nature of the chemical bonding in the ground state of the Si& cluster on the ab initio level. In this state the molecule shows a pyramid-like structure of C, geometry, which is stabilized against competing structures by the formation of muhicenter bonds. This finding is supported by two kinds of population analysis. In order to facilitate future experimental characterization, we have also calculated Is chemical shifts, the dipole moment, harmonic vibrational frequencies and IR intensities for this system.