Arbely, Hallo (2018) High Accuracy Calculations of Atomic Properties of Group V and Group X Elements. Master's Thesis / Essay, Physics.
|
Text
FINAL.pdf Download (1MB) | Preview |
|
![[img]](https://fse.studenttheses.ub.rug.nl/style/images/fileicons/text.png) |
Text
Toestemming.pdf Restricted to Registered users only Download (98kB) |
Abstract
We calculated the first and second ionization potentials and electron affinities of group 5 and 10 elements and predicted the ground state electronic configuration of the super-heavy elements. We used the Dirac-Coulomb (DC) Halmiltonian and treated electron correlation with the coupled cluster method using single, double and perturbative triple excitations (CCSD(T)). On top of this, full triple contribution were added. We took all core and valence electrons into account and extrapolated the complete basis set limit ((CBS)-limit) with Dyall’s relativistic v3z and v4z basis sets. Finally, Breit and QED corrections were added to the calculated values. This method gives accurate outcomes compared to the experimental data.
| Item Type: | Thesis (Master's Thesis / Essay) |
|---|---|
| Supervisor name: | Borschevsky, A. and Havenith, R.W.A. |
| Degree programme: | Physics |
| Thesis type: | Master's Thesis / Essay |
| Language: | English |
| Date Deposited: | 02 Aug 2018 |
| Last Modified: | 03 Aug 2018 09:36 |
| URI: | https://fse.studenttheses.ub.rug.nl/id/eprint/18206 |
Actions (login required)
 |
View Item |