An ab initio Hartree-Fock Study of the Ilmenite-Structured MgSiO3
β Scribed by R. Nada, C. R. A. Catlow, R. Dovesi and V. R. Saunders
- Book ID
- 123644052
- Publisher
- The Royal Society
- Year
- 1992
- Tongue
- English
- Weight
- 386 KB
- Volume
- 436
- Category
- Article
- ISSN
- 0962-8444
- DOI
- 10.2307/52159
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π SIMILAR VOLUMES
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
The electronic structure of crystalline silver chloride has been studied with the ab initio Bartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and fo