DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X=F, Cl, or Br) molecules

✍ Scribed by Alikhani, M. E.; Silvi, B.

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 213 KB
• Volume: 19
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199808)19:11<1205::aid-jcc1>3.0.co;2-o

✦ Synopsis

The spectroscopic properties of XSiO X s F, Cl, or Br have been Ž . predicted using the B3-LYPr6-311 q G 2d level of theory. It has been shown Ž . that the halogen atom is Si bonded in a bent structure, with Є XSiO bond angles close to 126Њ. The binding energy of the halogen with the SiO subunit was calculated to be y80.1, y40.9, and y29.3 kcalrmol for FSiO, ClSiO, and BrSiO, respectively. The harmonic frequencies and isotopic shifts have been calculated. A comparison between XSiO and X SiO has also been made. For the X SiO 2 2 Ž . X s F or Cl compounds, the calculated frequencies are in fair agreement with the available experimental data. Characterization of bonding has been Ž investigated with different approaches natural bond orbital approach, topological analysis of the charge density, and of the electron localization . function ELF .