Excitation energies in the energy density method
β Scribed by R.J. Lombard; D. Mas
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 831 KB
- Volume
- 336
- Category
- Article
- ISSN
- 0375-9474
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π SIMILAR VOLUMES
Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi
## Abstract We propose a new analysis technique for characterizing molecular interactions that combines an energy decomposition scheme, such as the KitauraβMorokuma decomposition method, with energy density analysis, which partitions the total energy of the system into atomic contributions. The com