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Konstantin Gaul

Publications and source records attributed to Konstantin Gaul.

25 records · Page 2Linked to original sources

Parity nonconserving interactions of electrons in chiral molecules with cosmic fields

Pseudoscalar or pseudovector cosmic fields, that serve as a source of parity ($\mathcal{P}$) violation, are invoked in different models for cold dark matter or in the standard model extension that allows for Lorentz invariance violation. A direct detection of the timelike-component of such fields requires a direct measurement of $\mathcal{P}$-odd potentials or their evolution over time. Herein, advantageous properties of chiral molecules, in which $\mathcal{P}$-odd potentials lead to resonance frequency differences between enantiomers, for direct detection of such $\mathcal{P}$-odd cosmic fields are demonstrated. Scaling behavior of electronic structure enhancements of such interactions with respect to nuclear charge number and the fine-structure constant is derived analytically. This allows a simple estimate of the effect sizes for arbitrary molecules. The analytical derivation is supported by quasi-relativistic numerical calculations in the molecules H$_2$X$_2$ and H$_2$XO with X $=$ O, S, Se, Te, Po. Parity violating effects due to cosmic fields on the C--F stretching mode in CHBrClF are compared to electroweak parity violation and influences of non-separable anharmonic vibrational corrections are discussed. On this basis it was estimated from a twenty year old experiment with CHBrClF that bounds on Lorentz invariance violation as characterized by the parameter $|b^\mathrm{e}_0|$ can be pushed down to the order of $10^{-17}\,\mathrm{GeV}$ in modern experiments with suitably selected molecular system, which will be an improvement of the current best limits by at least two orders of magnitude. This serves to highlight the particular opportunities that precision spectroscopy of chiral molecules provides in the search for new physics beyond the standard model.

physics.chem-ph↗

Chiral molecules as sensitive probes for direct detection of $\mathcal{P}$-odd cosmic fields

Particular advantages of chiral molecules for direct detection of the time-dependence of pseudoscalar and the timelike-component of pseudovector cosmic fields are highlighted. Such fields are invoked in different models for cold dark matter or in the Lorentz-invariance violating standard model extensions and thus are signatures of physics beyond the standard model. The sensitivity of a twenty year old experiment with the molecule CHBrClF to pseudovector cosmic fields as characterized by the parameter $|b^\mathrm{e}_0|$ is estimated to be $\mathcal{O}(10^{-12}\,\mathrm{GeV})$ and allows to predict the sensitivity of future experiments with favorable choices of chiral molecular probes to be $\mathcal{O}(10^{-17}\,\mathrm{GeV})$, which will be an improvement of the present best limits by at least two orders of magnitude.

hep-ph↗

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

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.

physics.chem-ph↗

Ab initio study of parity and time-reversal violation in laser-coolable triatomic molecules

Electronic structure enhancement factors of simultaneous parity and time-reversal violation ($\mathcal{P,T}$-violation) caused by an electric dipole moment of the electron (eEDM) and scalar-pseudoscalar nucleon-electron current (SPNEC) interactions are reported for various metal mono-hydroxides, several of which are considered laser--coolable and promising candidates for an eEDM measurement. Electronic structure enhancements are calculated \textit{ab initio} within zeroth order regular approximation (ZORA) for CaOH, SrOH, BaOH, RaOH and YbOH. Scaling behavior with respect to nuclear charge numbers and the ratio of enhancement factors for both discussed sources of $\mathcal{P,T}$-violation are analyzed, which are crucial to obtain stringent bounds on parameters for new physics from experiments.

physics.chem-ph↗

Systematic study of relativistic and chemical enhancements of $\mathcal{P,T}$-odd effects in polar diatomic radicals

Polar diatomic molecules that have, or are expected to have a $^2Σ_{1/2}$-ground state are studied systematically with respect to simultaneous violation of parity $\mathcal{P}$ and time-reversal $\mathcal{T}$ with numerical methods and analytical models. Enhancements of $\mathcal{P,T}$-violating effects due to an electric dipole moment of the electron (eEDM) and $\mathcal{P,T}$-odd scalar-pseudoscalar nucleon-electron current interactions are analyzed by comparing trends within columns and rows of the periodic table of the elements. For this purpose electronic structure parameters are calculated numerically within a quasi-relativistic zeroth order regular approximation (ZORA) approach in the framework of complex generalized Hartree-Fock (cGHF) or Kohn-Sham (cGKS). Scaling relations known from analytic relativistic atomic structure theory are compared to these numerical results. Based on this analysis, problems of commonly used relativistic enhancement factors are discussed. Furthermore the ratio between both $\mathcal{P,T}$-odd electronic structure parameters mentioned above is analyzed for various groups of the periodic table. From this analysis an analytic measure for the disentanglement of the two $\mathcal{P,T}$-odd electronic structure parameters with multiple experiments in dependence of electronic structure enhancement factors is derived.

physics.chem-ph↗

BOOST -- A Satellite Mission to Test Lorentz Invariance Using High-Performance Optical Frequency References

BOOST (BOOst Symmetry Test) is a proposed satellite mission to search for violations of Lorentz invariance by comparing two optical frequency references. One is based on a long-term stable optical resonator and the other on a hyperfine transition in molecular iodine. This mission will allow to determine several parameters of the standard model extension in the electron sector up to two orders of magnitude better than with the current best experiments. Here, we will give an overview of the mission, the science case and the payload.

gr-qc↗

Zeroth order regular approximation approach to electric dipole moment interactions of the electron

A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock (cGHF) and a complex generalized Kohn-Sham (cGKS) scheme within the zeroth order regular approximation (ZORA). In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electrical field acting on the unpaired electron for RaF, BaF, YbF and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

physics.chem-ph↗