Mulder, Eke (2024) Relativistic coupled cluster calculations of the ionization potential and electron affinity of Darmstadtium (Z=110). Bachelor's Thesis, Life Science and Technology.
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Abstract
Calculations of the ionization potential and electron affinity of darmstadtium were made in a relativistic framework. Various methods and basis sets were used until convergence within meV’s was reached. The methods used were DHF, CCSD and CCSD(T), paired with the basis sets from K.G. Dyall. The same methods were used for calculations of the experimentally established ionization potential and electron affinity of the lighter homologue platinum. Relativistic calcu lations were compared to non-relativistic calculations and the accuracy of the X2C Hamiltonian was compared to that of the 4C Hamiltonian. The final results were obtained with the Dirac Coulomb Hamiltonian, the CCSD(T) method and a complete basis set extrapolation on the d aug-aeNz basis sets. This yielded an IP of 9.748 eV and an EA of 1.034 eV for Ds. The results for Pt suggest that higher order corrections will impose a negative correction within the deV range on the calculated ionization potential and electron affinity values.
| Item Type: | Thesis (Bachelor's Thesis) |
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| Supervisor name: | Borschevsky, A. and Jansen, T.L.C. |
| Degree programme: | Life Science and Technology |
| Thesis type: | Bachelor's Thesis |
| Language: | English |
| Date Deposited: | 13 Dec 2024 08:00 |
| Last Modified: | 13 Dec 2024 08:00 |
| URI: | https://fse.studenttheses.ub.rug.nl/id/eprint/34495 |
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