Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 1521-1527 |
| Number of pages | 7 |
| Journal | Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics |
| Volume | 74 |
| DOIs | |
| Publication status | Published - 1978 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
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Topiol, S., Moskowitz, J. W., Frost, A. A., & Ratner, M. A. (1978). Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 74, 1521-1527. https://doi.org/10.1039/F29787401521