## Abstract Time‐dependent density functional (TD‐DFT) and perturbation theory‐based outer valence Green functions (OVGF) methods have been tested for calculations of excitation energies for a set of radicals, molecules, and model clusters simulating points defects in silica. The results show that
✦ LIBER ✦
Realistic calculations of parity distributions and densities of exciton states at high excitation energy
✍ Scribed by Augustyniak, W.
- Publisher
- Springer
- Year
- 1984
- Tongue
- English
- Weight
- 467 KB
- Volume
- 317
- Category
- Article
- ISSN
- 1434-601X
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The extended stretch-bender Hamiltonian, incorporating spin-orbit coupling and overall rotation, has been used to calculate the spin-vibronic structure of the rovibronic energies in the region where the vibronic states of the excited à 2 A 1 electronic state of NH 2 interact with near-resonant high-