Calculation of the electronic structure of molecules with the two-electron orbital method
โ Scribed by I. Ts. Lyast
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1967
- Tongue
- English
- Weight
- 440 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
An approach for a space-separated calculation of the wave function in the valence and core regions of a molecule is proposed. As the first step, the calculation of the orbitals (or two-component spinors in the relativistic case) in the valence region by the effective core potential (ECP) method is p
The electronic structure of the sydnone ring has been calculated from an w-HMO technique. Several new parameters for the calculation have been derived, in conjunction with previously used parameters. Charge densities derived have yielded accurate calculations of dipole moments. Energy levels have yi