Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics: research data

Hutson, Jeremy M. (Durham University, UK); Lutz, Jesse J. (Durham University, UK)

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Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics: research data Open Access

We investigate Born-Oppenheimer breakdown (BOB) effects (beyond the usual mass scaling) for the electronic ground states of a series of homonuclear and heteronuclear alkali-metal diatoms, together with the Sr$_2$ and Yb$_2$ diatomics. Several widely available electronic structure software packages are used to calculate the leading contributions to the total isotope shift for commonly occurring isotopologs of each species. Computed quantities include diagonal Born-Oppenheimer corrections (mass shifts) and isotopic field shifts. Mass shifts dominate for light nuclei up to and including K, but field shifts contribute significantly for Rb and Sr and are dominant for Yb. We compare the ab initio mass-shift functions for Li$_2$, LiK and LiRb with spectroscopically derived ground-state BOB functions from the literature. We find good agreement in the values of the functions for LiK and LiRb at their equilibrium geometries, but significant disagreement with the shapes of the functions for all 3 systems. The differences may be due to contributions of nonadiabatic terms to the empirical BOB functions. We present a semiclassical model for the effect of BOB corrections on the binding energies of near-threshold states and the positions of zero-energy Feshbach resonances.

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Resource type: Dataset
Contributors: Creator: Hutson, Jeremy M. ¹
Creator: Lutz, Jesse J. ¹

¹ Durham University, UK
Funder: Engineering and Physical Sciences Research Council
Research methods: Electronic structure calculations, mostly with CFOUR and DIRAC packages
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Cited in: doi:10.1016/j.jms.2016.08.007
Identifier: ark:/32150/r2vd66vz89r
doi:10.15128/r2vd66vz89r
Publisher: Durham University
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Depositor: J.M. Hutson
Date Uploaded: 4 August 2016, 16:08:53
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