Molecular calculations with the VRDDO, MODPOT and MODPOT/VRDDO procedures. MODPOT/SCF + CI calculations to determine electron affinities of alkali metal atoms
✍ Scribed by Herbert E. Popkie; Joyce J. Kaufman
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 313 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Self-consistent field model potential (hlODPOT/SCF) and model potential configuration intcrxtion (XlODPOT/Ci) czku-l&Ions have been carried out on the Li, Na and K atoms and on the LI-, Na-and K-anions. Only the \zdence electrons nerc considered explicitly. The effect of the core electrons aas taken mto account by the use of a model potential (MODPOT) hamiltonian of the form similar to that proposed by Bonifxic and Huzinaga eacept that in this case we do not use a screened nuclear attraction term that is ;1 function of the distance from the nucleus. WC acsume, instead. that the core electrons completcly screen the atomrc nucleus under consideration, thereby reducing the nuclear charge seen by the valence&xtrons from Z to Z -nc. The electron affinities were computed as the difference in calculated total energies between %I-and 11. Our calculated MODI'OT/CI values arc in excellent agreement with the experimental electron affinities. The results indicate that the MODPOT/Cl method shoas considerable promise for being able to calculate accumtcly the electron affinitxcs of species contdnmp medium and heavy atoms.