On the importance of valence shell correlation effects on ionization potentials. A minimal basis set CI study
โ Scribed by Piero Decleva; Adriana Lisini
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 976 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Minimal basis-set CNDO/Z(S+ DES CI) computations on trans-H-(SiH,),-H and H-(SiH,),-H yield low-lying excitation energies and oscillator strengths which parallel existing experimental spectra. The S, -\* S, transition moments are shown to be particularly sensitive to configuration mixing.
The shell structure of a selected number of atoms is studied using the average local electrostatic potential function V(r)/p(r) and Gaussian type orbitals. In addition, the influence of electron correlation on this function is discussed: these effects are shown to be small and can be neglected in co