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Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X

โœ Scribed by Tavakol, Hossein; Mollaei-Renani, Akram

Book ID
121601028
Publisher
Springer
Year
2013
Tongue
English
Weight
460 KB
Volume
25
Category
Article
ISSN
1040-0400

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DFT-predicted structural, vibrational, a
DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X=F, Cl, or Br) molecules
โœ Alikhani, M. E.; Silvi, B. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 213 KB ๐Ÿ‘ 2 views

The spectroscopic properties of XSiO X s F, Cl, or Br have been ลฝ . predicted using the B3-LYPr6-311 q G 2d level of theory. It has been shown ลฝ . that the halogen atom is Si bonded in a bent structure, with ะ„ XSiO bond angles close to 126ะŠ. The binding energy of the halogen with the SiO subunit was