Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors
β Scribed by P.E. Schwenn; P.L. Burn; B.J. Powell
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 396 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1566-1199
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π SIMILAR VOLUMES
## Nature of the physical problem Restrictions on the complexity of the problem The program calculates the energy bands and electronic Limited to cubic lattices. structure ofsolids. It is written to include two different atoms per unit cell. Typical running time 9 seconds per point for a 3 by 3 S
The quantum mechanical energy is examined in which groups of one, two, three, and four localized electron pairs found within a molecule are separately computed. From these results, the interaction energies of the electron pairs taken one, two, three, and four at a time form the terms of a convergent
## Abstract Closedβshell SCF calculations on the ground states and direct SCF calculations on the ionized doublet states were carried out for a series of tenβelectron hydrides. The correlation of ionization potentials with the degree of protonation and the nuclear charge has been studied for hole s