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Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling.

Chaoqun ZhangPhelan YuChandler J ConnNicholas R HutzlerLan Cheng
Published in: Physical chemistry chemical physics : PCCP (2023)
A relativistic coupled-cluster study of the low-lying electronic states in the radium monohydroxide molecule (RaOH), a radioactive polyatomic molecule of interest to laser cooling and to the search of new physics beyond the Standard Model, is reported. The level positions of the A 2 Π 1/2 and C 2 Σ states have been computed with an accuracy of around 200 cm -1 to facilitate spectroscopic observation of RaOH using laser induced fluorescence spectroscopy, thereby exploiting the systematic convergence of electron-correlation and basis-set effects in relativistic coupled-cluster calculations. The energy level for the B 2 Δ 3/2 state has also been calculated accurately to conclude that the B 2 Δ 3/2 state lies above the A 2 Π 1/2 state. This confirms X 2 Σ ↔ A 2 Π 1/2 as a promising optical cycling transition for laser cooling RaOH.
Keyphrases
  • high speed
  • molecular docking
  • density functional theory
  • molecular dynamics simulations
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  • molecular dynamics
  • single molecule
  • computed tomography
  • magnetic resonance
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