A comparative analysis of binding in ultralong-range Rydberg molecules

Abstract

We perform a comparative analysis of different computational approaches employed to explore the electronic structure of ultralong-range Rydberg molecules. Employing the Fermi pseudopotential approach, where the interaction is approximated by an $s$-wave bare delta function potential, one encounters a non-convergent behavior in basis set diagonalization. Nevertheless, the energy shifts within the first order perturbation theory coincide with those obtained by an alternative approach relying on Green's function calculation with the quantum defect theory. A pseudopotential that yields exactly the results obtained with the quantum defect theory, i.e. beyond first order perturbation theory, is the regularized delta function potential. The origin of the discrepancies between the different approaches is analytically motivated.

arXiv comment9 pages, 1 figure

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• Photo-association of trilobite Rydberg molecules via resonant spin-orbit coupling
• A comparative analysis of binding in ultralong-range Rydberg molecules
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• Stretching and bending dynamics in triatomic ultralong-range Rydberg molecules
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• Observation of spin-orbit-dependent electron scattering using long-range Rydberg molecules
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• Rydberg Composites
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• Kato's theorem and ultralong-range Rydberg molecules
• Long-range Rydberg molecule Rb${}_2$: Two-electron \textit{R}-matrix calculations at intermediate internuclear distances
• A Green's function approach to giant-dipole systems
• Spin-orbit-dependent lifetimes of long-range Rydberg molecules