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 Title: Accurate Prediction Of Vibronic Levels And Branching Ratios For Laser-coolable Linear Polyatomic Molecules: Applications To Caoh, Sroh, And Yboh Author(s): Zhang, Chaoqun Contributor(s): Cheng, Lan Subject(s): Comparing theory and experiment Abstract: We report calculations of vibronic levels and branching ratios for laser-coolable linear polyatomic molecules to an accuracy and completeness to be useful to guide experimental studies. The present computational scheme consists of a multi-state quasidiabatic Hamiltonian with relevant perturbations such as Renner-Teller, linear vibronic, and spin-orbit coupling, coupled-cluster calculations for adiabatic potential energy surfaces and molecular parameters, and discrete variable representation calculations for vibronic levels and wave functions. The computed levels and branching ratios for the $A^2\Pi_{1/2}\to X^2\Sigma_{1/2}$ transitions of CaOH, SrOH, and YbOH show promising agreement with experimental measurements. Based on the computed branching ratios, laser-cooling SrOH requires fewer repumping lasers than CaOH. The calculations also elucidate intensity-borrowing mechanisms for nominally symmetry-forbidden transitions. A close inspection of computational results further reveals it beneficial to avoid Fermi resonances in designing laser-coolable molecules. Issue Date: 2021-06-22 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/111349 Date Available in IDEALS: 2021-09-24
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