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Electronic structure of element 123

Schoor, K. van der (2016) Electronic structure of element 123. Master's Thesis / Essay, Physics.

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We compare the energies of different electronic configurations to determine the ground state of element 123 using a relativistic coupled cluster approach. We consider some predictions by others and make some predictions ourselves, and conclude that we can limit the possibilities to two configurations, [118]8s26f17d18p1 and [118]8s28p3. We also explore the performance of different computational approaches and different basis sets by doing calculations on the ionization potentials of the group 2 elements. We find that the CCSD and CCSD(T) calculations have a much higher accuracy than the HF calculations, and that there is little difference between the pvdz, pvtz, and pvqz basis sets. We also find that there is little difference between relativistic X2C and 4c calculations, while both are much more accurate than non-relativistic calculations. Furthermore, we investigate the influence of relativity on the first and second ionization potentials of the group 1 elements. We find that relativistic calculations lead to a much higher accuracy for the first IP, but that they do not change much for the second IP.

Item Type: Thesis (Master's Thesis / Essay)
Degree programme: Physics
Thesis type: Master's Thesis / Essay
Language: English
Date Deposited: 15 Feb 2018 08:25
Last Modified: 15 Feb 2018 08:25

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