## Abstract By making the atomic effective charge self‐consistent with the molecular charge density, it is shown that the PPP method can accurately predict the ionization potential and electron affinity computed as an energy difference of separately minimized ground and ionized states. The calculat
Ionization potentials and electron affinities of carbo- and heterocyclicπ-conjugated molecules
✍ Scribed by Tosiyasu L. Kunii; Haruo Kuroda
- Publisher
- Springer
- Year
- 1968
- Tongue
- English
- Weight
- 536 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
The electron correlation and relativistic effects on ionization potentials and electron affinities of Cu, Ag, and Au are investigated in the framework of the coupled cluster method and different 1-component approximations to the relativistic Dirac᎐Coulomb Hamiltonian. The first-order perturbation ap
## Abstract Further developments of a recent semiempirical, variable effective charge MO theory for calculation of ionization potentials (IP) and electron affinities (EA) as energy differences between separately minimized ground and ionized states are reported. The method is extended to adiabatic a