Recently-developed ab-initio pseudopotentials are employed for the calculation of electronic energy levels and internal rotation barriers in C2H6, CH3SiH3 and Si2H6. The calculations are performed at the experimental internal geometry, using double-zeta quality gaussian basis sets. The results show that the errors caused by the use of the pseudo-potential are negligible compared to those of limited basis-set size, so that the pseudopotentials can indeed be used to replace the core electrons.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics