A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3 (X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si 2H6. An explanation of this observation is offered.
|Number of pages||7|
|Journal||Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics|
|Publication status||Published - 1978|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry