High Accuracy Calculations for the Selection of Promising Candidates for Measurement of NSD-PV Effects in Molecules

Caparros Calle, Pablo (2024) High Accuracy Calculations for the Selection of Promising Candidates for Measurement of NSD-PV Effects in Molecules. Master's Thesis / Essay, Physics.

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Abstract

This study investigates the enhancement factor WP V of the fluorine atom across various diatomic molecular sys- tems using diverse computational methods, including DHF, MP2, CCSD, and CCSD(T). Calculations were per- formed using the DIRAC quantum chemistry program and the relativistic Dyall basis set. For SrF, the enhancement factors for both nuclei were calculated, resulting in WP V values of 0.240±0.028 Hz for F and 63.1±5.2 Hz for Sr, indicating a significantly higher sensitivity of the metal atom to NSD-PV effects. Computational parameters were adjusted, focusing on electron correlation treatment, active space size, and basis set quality. The results emphasize the substantial impact of electron correlation treatment on WP V , with fluorine’s response being notably influenced by core electron correlations and the computational method used. The inclusion of triple excitations further altered the values, particularly affecting the fluorine atom and underscoring it as a primary source of uncertainty. Com- parative studies of different molecular isoelectronic pairs (SrF, YF+, CF, and NF+) and XeF further illustrate the distinct behavior of WP V in the fluorine atom across different molecular environments. These findings underscore the importance of precise computational methodologies in elucidating atomic interactions and provide valuable insights for future research in computational chemistry and atomic physics. This comprehensive analysis not only highlights the necessity of

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Borschevsky, A. and Hoekstra, S.
Degree programme:	Physics
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	23 Jul 2024 14:11
Last Modified:	23 Jul 2024 14:11
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/33630

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