Ab-initio effective potentials in crystal Hartree-Fock theory
β Scribed by Sambhu Nath Datta
- Book ID
- 112910453
- Publisher
- Springer-Verlag
- Year
- 1980
- Tongue
- English
- Weight
- 358 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0304-4289
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
HartreeαFock crystal orbital calculations of two crystalline organic Ε½ . iodides, tetrathiafulvalenium triiodide TTF)I and dipyridinium decaiodide 3 Ε½ . NHC H )I , were carried out. The former crystal contains no true polyiodide chains, 5 5 2 10 whereas such chains are present in the latter crystal
The elastic constants of beryllium oxide are calculated at an ab initio all-electron Hartree-Fock level using an extended basis set. The addition of polarization functions to the oxygen basis set was necessary to obtain reasonable agreement with experiment in the case of the wurtzite structure while