Calculations using effective potentials demonstrate sensitivity of the SiOSi bond angle to basis set. The important polarization functions for obtaining reasonable bond angles are oxygen d functions have greater population. No significant angular variation of the pπ-dπ bonding is obtained; rather, coulombic and steric repulsions open the SiOSi angle.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces