Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H 2 molecule
✍ Scribed by Franck, Odile; Fromager, Emmanuel
- Book ID
- 124162870
- Publisher
- Taylor and Francis Group
- Year
- 2013
- Tongue
- English
- Weight
- 446 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S
## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica