Ab initio calculation of the vertical excitation energies of small helium cluster ions
โ Scribed by Volker Staemmler
- Publisher
- Springer
- Year
- 1992
- Tongue
- English
- Weight
- 562 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1434-6060
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๐ SIMILAR VOLUMES
Vertical ionization polenlials for core orbitals of HF. H20. CO. HCN. and H,CO are calculated with nn nh inilio IrJnsifion operator method. followed by Rayleigh-Schradinger pcrlurbalion theory. The rcsul~ are improved by using LI trznsikn nmmic basis se,. Relarivistic corrcclions are eslimnwd. The a
The energies of the hydrated I3r-ion for coordination numbers up to 4 hate been calculated with an ab initio hf0 method. The most favorable orientation is the ion-dipole one. in contrast to the H-bonded orientation for C17HaO) and F7HzO). The hydration energies cafcufa~ed in this study are in fair