Accurate Prediction Of Vibronic Levels And Branching Ratios For Laser-coolable Linear Polyatomic Molecules: Applications To Caoh, Sroh, And Yboh

Zhang, Chaoqun

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https://hdl.handle.net/2142/111349 Copy

Description

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

Issue Date

2021-06-22

Keyword(s)

Comparing theory and experiment

Date of Ingest

• 2021-09-24T21:09:34Z
• 2022-01-21T16:09:24Z

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/111349

DOI

10.15278/isms.2021.TK08

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