Relativistic coupled cluster ionisation potential calculations for HgCl, HgI, and TaN

Strijker, Aiden (2025) Relativistic coupled cluster ionisation potential calculations for HgCl, HgI, and TaN. Master's Thesis / Essay, Physics.

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Abstract

The ionisation potentials of three molecules, HgCl, HgI, and TaN, have been calculated using the relativistic Dirac-Hartree-Fock and coupled cluster methods. The computational methods are explored to determine the accuracy of the theoretical predictions, leading to corrections for higher order effects and the determination of a conservative uncertainty estimate. This includes basis set effects, level of relativity, and electron correlation. With this, the ionisation potentials obtained are $IP = 9.411 \pm 0.033$ eV, $IP = 8.768 \pm 0.032$ eV, and $IP = 8.485 \pm 0.039$ eV for HgCl, HgI, and TaN, respectively. For easier comparison to experimental results, the vibrationally corrected ionisation potentials have also been determined as $IP_{vc} = 9.446 \pm 0.0035$ eV (HgCl), $IP_{vc} = 8.770 \pm 0.035$ eV (HgI), and $IP_{vc} = 8.485 \pm 0.042$ eV (TaN). No experimental measurements are available for comparison, although the calculated equilibrium bond lengths are in agreement with experimental and earlier theoretical values.

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Borschevsky, A. and Hoekstra, S. and Aucar, I.A.
Degree programme:	Physics
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	03 Sep 2025 14:06
Last Modified:	23 Sep 2025 09:47
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/36988

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