The electronic structure of corundum (a-A&O,) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially c
Ab initio Hartree—Fock calculations on acetylene dimer
✍ Scribed by T. Aoyama; O. Matsuoka; N. Nakagawa
- Book ID
- 107732155
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 147 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0009-2614
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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