Highly polar molecules consisting of a copper or silver atom interacting with an alkali-metal or alkaline-earth-metal atom

Śmiałkowski, Michał; Tomza, Michał

doi:10.1103/physreva.103.022802

Cited by 20 publications

(16 citation statements)

References 116 publications

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“…The atomic polarizabilities and ionization potentials of the alkali-metal and alkaline-earth-metal atoms obtained with the used theoretical methods are also in good agreement with experimental data as confirmed in Ref. [75].…”

Section: Convergence and Accuracy Analysissupporting

confidence: 82%

“…The electronegativity by the Pauling scale of the Zn (1.65) and Cd (1.69) atoms is almost twice larger than that of the alkali-metal (0.79-0.98) and alkaline-earth-metal (0.89-1.57) atoms [74]. For such large differences, significant permanent EDMs, larger than for analogous alkali-metal-alkaline-earthmetal and alkaline-earth-metal molecules [69][70][71], could be expected (similarly as recently reported for the molecules containing Cu and Ag atoms [75]). Unfortunately, the present values are significantly smaller, partially as a result of weak interatomic interactions and van der Waals nature of the studied molecules, and partially because around minima the permanent EDMs cross zero and change the sign.…”

Section: A Potential Energy Curvessupporting

confidence: 62%

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Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

Zaremba-Kopczyk,

Tomza

2021

Preprint

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Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing these closed-shell atoms. We calculate potential energy curves, permanent electric dipole moments, and spectroscopic constants for molecules consisting of either a Zn or Cd atom interacting with an alkali-metal (Li, Na, K, Rb, Cs, Fr) or alkaline-earth-metal (Be, Mg, Ca, Sr, Ba, Ra) atom. We use the ab initio electronic structure coupled cluster method with single, double, and triple excitations combined with large Gaussian basis sets and small-core relativistic energy-consistent pseudopotentials for heavier atoms. We predict that the studied molecules in the ground electronic state are chemically reactive weakly bound van der Waals complexes with small permanent electric dipole moments. The present results may be useful for spectroscopy and application of the studied molecules in modern ultracold physics and chemistry experiments.

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Section: Convergence and Accuracy Analysissupporting

confidence: 82%

Section: A Potential Energy Curvessupporting

confidence: 62%

Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

Zaremba-Kopczyk,

Tomza

2021

Preprint

Self Cite

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“…There is also a noticeable difference in the harmonic constant ω e for the 1(0 + ) potential, i.e. hc × 85.5 cm −1 for our relativistic potential versus hc × 84.2 cm −1 from reference [31].…”

Section: Electronic Potentials and Transition Dipole Momentsmentioning

confidence: 79%

“…Spectroscopic constants for these potentials can be found in table 1, while a graph with additional excited electronic potentials can be found in appendix A. The dissociation energy of our 1(0 + ) potential is only 0.5 % smaller than that of reference [31]. The corresponding fractional difference for the shallow 1(0 − ) potential is about 10 %.…”

Section: Electronic Potentials and Transition Dipole Momentsmentioning

confidence: 93%

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Prospects for assembling ultracold radioactive molecules from laser-cooled atoms

Kłos

Tiesinga

et al. 2022

New J. Phys.

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Molecules with unstable isotopes often contain heavy and deformed nuclei and thus possess a high sensitivity to parity-violating effects, such as Schiff moments. Currently the best limits on Schiff moments are set with diamagnetic atoms. Polar molecules with quantum-enhanced sensing capabilities, however, can offer better sensitivity. In this work, we consider the prototypical 223Fr107Ag molecule, as the octupole deformation of the unstable 223Fr francium nucleus amplifies the nuclear Schiff moment of the molecule by two orders of magnitude relative to that of spherical nuclei and as the silver atom has a large electronegativity. To develop a competitive experimental platform based on molecular quantum systems, 223 Fr atoms and 107 Ag atoms have to be brought together at ultracold temperatures. That is, we explore the prospects of forming 223 Fr 107 Ag from laser-cooled Fr and Ag atoms. We have performed fully relativistic electronic-structure calculations of ground and excited states of FrAg that account for the strong spin-dependent relativistic effects of Fr and the strong ionic bond to Ag. In addition, we predict the nearest-neighbor densities of magnetic-field Feshbach resonances in ultracold 223Fr+107Ag collisions with coupled-channel calculations. These resonances can be used for magneto-association into ultracold, weakly-bound FrAg. We also determine the conditions for creating 223Fr107Ag molecules in their absolute ground state from these weakly-bound dimers via stimulated Raman adiabatic passage using our calculations of the relativistic transition electronic dipole moments.

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Electronic structure and laser cooling of LiAg and LiAu molecules

Xiao

Dong

Gao

2022

Chemical Physics Letters

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Highly polar molecules consisting of a copper or silver atom interacting with an alkali-metal or alkaline-earth-metal atom

Cited by 20 publications

References 116 publications

Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

Van der Waals molecules consisting of a zinc or cadmium atom interacting with an alkali-metal or alkaline-earth-metal atom

Prospects for assembling ultracold radioactive molecules from laser-cooled atoms

Electronic structure and laser cooling of LiAg and LiAu molecules

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