Structures, vibrational spectra, and relative energies of HXSiS (X = H, F, and Cl) isomers
β Scribed by Chin-Hung Lai; Ming-Der Su; San-Yan Chu
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 275 KB
- Volume
- 82
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio calculations have identified two isomers in the CH3F -+ potential energy surface, one corresponding to ionized fluoromethane (CH3F +. ) and the other to the methylenefluoronium radical cation (CH2FH-+). The latter is predicted to lie lower in energy by 46 kJ mol-1. Examination of rearrange
## Abstract HF, MP2, and B3LYP calculations with different basis sets have been used in the computation of the stabilization energies of C~3~H~7~X isomers, where X is F, Cl, and Br. The experimental stabilization energies of the structural isomers of C~3~H~7~Cl and C~3~H~7~Br have been reproduced v
The spectroscopic properties of XSiO X s F, Cl, or Br have been Ε½ . predicted using the B3-LYPr6-311 q G 2d level of theory. It has been shown Ε½ . that the halogen atom is Si bonded in a bent structure, with Π XSiO bond angles close to 126Π. The binding energy of the halogen with the SiO subunit was