Ab initio calculation including electron correlation of the structure and binding energy of borane(5) and heptahydrodiborate(1-) ion
โ Scribed by Hoheisel, Claus; Kutzelnigg, Werner
- Book ID
- 126788025
- Publisher
- American Chemical Society
- Year
- 1975
- Tongue
- English
- Weight
- 682 KB
- Volume
- 97
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract __Ab initio__ SCFโLCAOโMO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ
Dedicated to Professor Dr. Roland Zimmermann on the occasion of his 60th birthday Two basic methods to assess correlation effects on an ab initio level for excited states in semiconductors and insulators are presented. The construction of an effective Hamiltonian and a Green's function approach are
## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2ยฐ are predicted. The calculated vi