A study of the electronic structure of molecules by the self-consistent discrete variation Xα-method in a basis of numerical hartree-fock functions
✍ Scribed by G. L. Gutsev; A. A. Levin
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1979
- Tongue
- English
- Weight
- 638 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po
A detailed study of the type and extent of electronic reorganization created by macroscopic solvation of a prototypical carbonyl solute is carried out within the framework of the semiempirical multiconfiguration self-consistent reaction-field model. The solvation causes additional polarization of th