Javascript must be enabled for the correct page display

High Accuracy Calculations of Atomic Properties of Group V and Group X Elements

Arbely, Hallo (2018) High Accuracy Calculations of Atomic Properties of Group V and Group X Elements. Master's Thesis / Essay, Physics.

[img]
Preview
Text
FINAL.pdf

Download (1MB) | Preview
[img] 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:
Supervisor nameSupervisor E mail
Borschevsky, A.A.Borschevsky@rug.nl
Havenith, R.W.A.R.W.A.Havenith@rug.nl
Degree programme: Physics
Thesis type: Master's Thesis / Essay
Language: English
Date Deposited: 02 Aug 2018
Last Modified: 03 Aug 2018 09:36
URI: http://fse.studenttheses.ub.rug.nl/id/eprint/18206

Actions (login required)

View Item View Item