Electron affinities, excitation energies and ionization potentials of the transition metals (I) Sc and Ti
β Scribed by Nobuaki Miura; Takeshi Noro; Fukashi Sasaki; You Osanai
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 212 KB
- Volume
- 99
- Category
- Article
- ISSN
- 1432-2234
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The ionization potential (IP), electron affinity (EA) and energy gap (E,) of polyimide are estimated from molecular orbital (MO) computations using the AMI method on model compounds. Their computed values are 8.5, 1.4 and 7.1 eV, respectively. Interestingly, it was found that the EA of polyimide is
## Abstract MSβ__X__Ξ± calculations have been performed for the neutral species and the transition states for the positive and negative ions of the heavy metal atoms Mo, W, Re, Ir, Pt, and U and their diatomic hydrides and fluorides. Both nonspinβpolarized and spinβpolarized calculations were perfor