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• W3102454080 abstract "A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained within the zeroth order regular approximation (ZORA). The wide applicability of the scheme is demonstrated for the calculation of parity ($mathcal{P}$) and time-reversal ($mathcal{T}$) symmetry violating properties, which are important for searches of physics beyond the standard model of particle physics. The quality of the ZORA results is shown exemplarily for the molecules RaF and TlF by comparison to data from four-component calculations as far as available. Finally, the applicability of RaF in experiments that search for $mathcal{P,T}$-violation not only in the electronic but also in quark sector is demonstrated." @default.
• W3102454080 created "2020-11-23" @default.
• W3102454080 creator A5066629896 @default.
• W3102454080 creator A5080465417 @default.
• W3102454080 date "2020-01-31" @default.
• W3102454080 modified "2023-09-26" @default.
• W3102454080 title "Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics" @default.
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• W3102454080 doi "https://doi.org/10.1063/1.5121483" @default.
• W3102454080 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32007068" @default.
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