A cluster model of the charge transfer interaction between an impurity and the host molecular crystal
β Scribed by Piotr Petelenz; Andrzej Eilmes
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 930 KB
- Volume
- 155
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Intramolecular Charge-Transfer Interaction Between the Oxidized and Reduced Forms of Nicotinamide in a Polymeric System. NAD Coenzyme Model
## Abstract Intermolecular interaction energy decompositions using the Constrained Space Orbital Variation (CSOV) method are carried out at the HartreeβFock level on the one hand and using DFT with usual GGA functionals on the other for a number of model complexes to analyze the role of electron co
We have already proposed a convenient method to estimate the magnitude of the Peierls Ε½ . instability in finite one-and two-dimensional 1D and 2D polyenes from the viewpoint w Ε½ .x of orbital symmetry J. Chem. Phys., 103, 9726 1995 . This treatment is applied to a model system for charge-transfer co