Relativistic corrections for calculating ionization energies of one- to five-electron isoelectronic atomic ions
Lang, Peter F. and Smith, Barry (2013) Relativistic corrections for calculating ionization energies of one- to five-electron isoelectronic atomic ions. International Scholarly Research Notices: Inorganic Chemistry , ISSN 2356-7872.
Abstract
We have previously proposed a simple empirical equation to reproduce the literature values of the ionization energies of one-electron to four-electron atomic ions with very good agreement. However, we used a potential energy approach in our equation, which has no theoretical basis. This paper discusses an alternative kinetic energy expression for one to five electrons with simple corrections for relativistic and Lamb shift effects and for two- to-five electron ions additional effects including electron relaxation and residual interactions. For calculated values of one-electron (hydrogen-like) and two electron (helium like) atomic ions, the difference with the literature values is typically 0.001% or less. Agreement with the literature values for three-, four-, and five-electron ions is 99% or better. First electron affinities calculated by our expression also agree fairly well with generally recommended values. These results show that there is strong evidence that our methodology can be developed to reliably predict, with fairly good accuracy, ionization energies of multielectron atomic ions that have not been measured.
Metadata
| Item Type: | Article |
|---|---|
| Additional Information: | Article ID 689040 |
| School: | Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences |
| Depositing User: | Sarah Hall |
| Date Deposited: | 04 Feb 2016 15:21 |
| Last Modified: | 02 Aug 2023 17:21 |
| URI: | https://eprints.bbk.ac.uk/id/eprint/14212 |
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