Benchmarking of the Fock space coupled cluster method and uncertainty estimation: Magnetic hyperfine interaction in the excited state of BaF

Abstract

We present an investigation of the performance of the relativistic multi-reference Fock-space coupled cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate the associated uncertainties. In particular, we considered the ${}^{19}$F HFS constant in the ground and excited states of BaF. Due to a larger basis set dependence, the uncertainties on the excited state results (16-85%) were found to be significantly larger than those on the ground state constants ($\sim$2%). The ab initio values were compared to the recent experimental results, and good overall agreement within the theoretical uncertainties was found. This work demonstrates the predictive power of the FSCC method and the reliability of the established uncertainty estimates, which can be crucial in cases where the calculated property cannot be directly compared to experiment.

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• Laser cooling of barium monofluoride molecules using synthesized optical spectra
• Observation of the distribution of nuclear magnetization in a molecule
• Isotopologue-selective laser cooling of molecules
• Relativistic atomic structure calculations in support of spectroscopy
• Molecular laser cooling using serrodynes: Implementation, characterization and prospects
• High-resolution spectroscopy of barium monofluoride: Odd isotopologues, hyperfine structure and isotope shifts
• Magnetic hyperfine structure constants of ${}^{137}$BaF in the ${}^2{\Pi }_{1/2}$ and ${}^2{\Pi }_{3/2}$ excited states
• A novel method to determine the phase-space distribution of a pulsed molecular beam
• Optical pumping and laser slowing of a heavy molecule