Abstract
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.
Original language | English (US) |
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Pages (from-to) | 424-429 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 81 |
Issue number | 3 |
DOIs | |
State | Published - Aug 1 1981 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry