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)

Actions

Download Analytics Citations

Export to: EndNote | Zotero | Mendeley

Collections

This file is not currently in any collections.

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.

Descriptions

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
Other description
Keyword
Subject
Location
Language
Cited in: doi:10.1016/j.jms.2016.08.007
Identifier: ark:/32150/r2vd66vz89r
doi:10.15128/r2vd66vz89r
Publisher: Durham University
Date Created

File Details

Depositor: J.M. Hutson
Date Uploaded: 4 August 2016, 16:08:53
Date Modified: 31 August 2016, 17:08:12
Audit Status: Audits have not yet been run on this file.
Characterization: File format: zip (ZIP Format)

Mime type: application/zip

File size: 132510

Last modified: 2016:08:04 17:19:58+01:00

Filename: Raw_datasets_for_Deviations-from-BO.zip

Original checksum: 53241e4f707dcab9849685e81098a2a5

Activity of users you follow
User Activity	Date
User J.M. Hutson has updated Raw datasets for Deviations from Born Oppenheimer mass scaling	almost 8 years ago
User J.M. Hutson has updated Raw datasets for Deviations from Born Oppenheimer mass scaling	almost 8 years ago
User J.M. Hutson has deposited Raw_datasets_for_Deviations-from-BO.zip	almost 8 years ago