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Calculation of the first two ionization potentials of einsteinium and holmium using relativistic coupled cluster method

Wit, J.M. de (2016) Calculation of the first two ionization potentials of einsteinium and holmium using relativistic coupled cluster method. Bachelor's Thesis, Physics.

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Abstract

The calculation of the first and second ionization potentials (IPs) of einsteinium and holmium are presented. They are performed in the framework of the Dirac-Coulomb Hamiltonian. Electron correlation is treated using the relativistic coupled cluster method, including single, double and perturbative triple excitations (CCSD(T)). Comparisons are made with experimental results for the first IPs and with theoretical values obtained in earlier research for the second IPs. Also non-relativistic results are presented. Calculations are done on elements of group 1 of the periodic table (lithium till ununennium) and group 12 (zinc till copernicium), varying the method (relativistic Dirac-Hartree-Fock (DHF) and relativistic coupled cluster), the basis sets (double-zeta, triple-zeta and quadruple-zeta) and the approach (four-component, two-component and non-relativistic) used. In this way, the best combination of variables could be obtained for performing the calculations on einsteinium and holmium.

Item Type: Thesis (Bachelor's Thesis)
Degree programme: Physics
Thesis type: Bachelor's Thesis
Language: English
Date Deposited: 15 Feb 2018 08:13
Last Modified: 15 Feb 2018 08:13
URI: http://fse.studenttheses.ub.rug.nl/id/eprint/14136

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