Ab initio Hartree-Fock study of solid beryllium oxide: structure and electronic properties
β Scribed by Albert Lichanot; Max Chaillet; Christiane Larrieu; Roberto Dovesi; Cesare Pisani
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 964 KB
- Volume
- 164
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Parts of the potential energy surface of endohedral Y@C82 have been studied in a three-dimensional configuration space confined to the spatial degrees of freedom of Y. The optimized position of the endohedral atom is strongly off-center and corresponds to a pyracylene topology with Y located above a
Ab initio self-consistent field (SCF) Hartree-Fock (HF) calculations employing basis sets of double-zeta plus polanzation (dzP) quality are reported for C,,,. The DSh rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent of C,, except for a ring of ten carb