Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies

Literature Information

Publication Date 2020-11-05
DOI 10.1039/D0CP04608F
Impact Factor 3.676
Authors

Chaoqun Zhang, Hannah Korslund, Lan Cheng


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Abstract

Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported. The spin–orbit mixing of 2Π and 2Δ is found to be an order of magnitude smaller than previously reported in the literature. Together with the measurement of the lifetime of the A′2Δ3/2 state, it implies an enhanced capability of a narrow-line cooling scheme to bring YO to sub-recoil temperature. The computed electronic transition properties also support a four-photon scheme to close the leakage of the A2Π1/2 ↔ X2Σ1/2+ cycle through the A′2Δ3/2 state by repumping the A′2Δ3/2 state to the B2Σ1/2+ state, which subsequently decays back to X2Σ1/2+. Relativistic coupled-cluster methods, capable of providing accurate spectroscopic parameters that characterize the local potential curves and hence of providing accurate Franck–Condon factors, appear to be promising candidates for accurate calculation of properties for laser-coolable molecules.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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