Atomic and molecular calculations with the model potential method. IV
- 1 February 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (3) , 956-960
- https://doi.org/10.1063/1.432289
Abstract
Results of model potential calculations are reported for the ground state of transition metal elements, Sc through Zn. We also present satisfactory results of calculations on both the ground and selected excited states of Fe, Fe++, Ni, and Ni++ with the model potential method. The model potentials were constructed to replace the 1s 2 2s 2 2p 6 3s 2 3p 6 core, and also the 1s 2 2s 2 2p 6 3s 2 core, thus including 3p electrons as the ’’valence’’ electrons.Keywords
This publication has 2 references indexed in Scilit:
- Fe and Ni AB initio effective potentials for use in molecular calculationsChemical Physics Letters, 1974
- Atomic and molecular calculations with the model potential method. IThe Journal of Chemical Physics, 1974