Diatomic molecules, a window onto fundamental physics

DeMille, David

doi:10.1063/pt.3.3020

Cited by 56 publications

(43 citation statements)

References 61 publications

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“…It appeared from the early work of Sandars in 1964 [9] that molecules with large electric polarization have larger effective electric fields. This idea is now commonly accepted [10][11][12]. However, recently, we reported that YbH and HgH have larger Eeff than YbF and HgF, although their polarizations are smaller [13].…”

Section: Introductionmentioning

confidence: 90%

Merits of heavy-heavy diatomic molecules for electron electric-dipole-moment searches

et al. 2019

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The electric dipole moment of the electron (eEDM) and the Scalar-PseudoScalar (S-PS) interaction are probes of new physics beyond the standard model of elementary particles, but experiments to observe them using atoms and molecules are still in progress. Molecules that have a large effective electric field (Eeff), S-PS coefficient (Ws), and permanent electric dipole moment (PDM) are in principle favorable candidates for such experiments, and hence, it is necessary to analyze these properties. In this work, we calculate Eeff, Ws, and PDM for Ra systems; RaF, RaX (X = Cl, Br, I, and At) and RaY (Y = Cu, Ag, and Au) using the Dirac-Fock and the relativistic coupled-cluster methods. We find that RaX and RaY have larger Eeff and Ws,Ra than RaF. We explain this finding by taking into consideration the large s-p mixing for RaX and RaY, similar to what we had done in our previous work using hydrides and fluorides (A. Sunaga et al., Phys. Rev. A 95, 012502 (2017)). We also discuss the suitability of RaX and RaY molecules for eEDM experiments from the viewpoint of their large PDM and small polarizing electric field (Epol).

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Section: Introductionmentioning

confidence: 90%

Merits of heavy-heavy diatomic molecules for electron electric-dipole-moment searches

et al. 2019

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“…It is a commonly held idea that as the molecules become more polarizable their E eff becomes larger. This is even mentioned in a recent article in Physics Today [12].…”

Section: Introductionmentioning

confidence: 94%

Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches

et al. 2017

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The electric dipole moment of an electron (eEDM) is one of the sensitive probes of physics beyond the standard model. The possible existence of the eEDM gives rise to an experimentally observed energy shift, which is proportional to the effective electric field (E eff ) of a target molecule. Hence, an analysis of the quantities that enhance E eff is necessary to identify suitable molecules for eEDM searches. In the context of such searches, it is generally believed that a molecule with larger electric polarization also has a larger value of E eff . However, our Dirac-Fock and relativistic coupled-cluster singles and doubles calculations show that the hydrides of Yb and Hg have larger E eff than those of fluorides, even though their polarizations are smaller. This is due to significant mixing of valence s and p orbitals of the heavy atom in the molecules. This mixing has been attributed to the energy differences of the valence atomic orbitals and the overlap of the two atomic orbitals based on the orbital interaction theory.

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“…In practice, the perpendicular component is obtained by placing the internuclear axis on either the x-or y-axis while the quantization axis of total electronic angular momentum is kept along the z-axis, effectively using the expression in Eq. (15). A similar scheme was recently presented in the framework of the complex generalized Hartree-Fock and Kohn-Sham methods.…”

Section: Theorymentioning

confidence: 99%

Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties

et al. 2020

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Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants withing the finite-field scheme. The two selected test systems are 133 Cs and 137 BaF. Special attention has been paid to construct a theoretical uncertainty estimate based on investigations on basis set, electron correlation and relativistic effects. The largest contribution to the uncertainty estimate comes from higher order correlation contributions. Our conservative uncertainty estimate for the calculated HFS constants is ∼ 5.5%, while the actual deviation of our results from experimental values was < 1% in all cases.

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Diatomic molecules, a window onto fundamental physics

Cited by 56 publications

References 61 publications

Merits of heavy-heavy diatomic molecules for electron electric-dipole-moment searches

Merits of heavy-heavy diatomic molecules for electron electric-dipole-moment searches

Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches

Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties

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