# Emulating optical cycling centers in polyatomic molecules

## TL;DR

This paper provides a detailed quantum mechanical analysis of the electronic, vibrational, and rotational properties of the polyatomic molecule SrOH, focusing on its potential as an optical cycling center for laser cooling applications.

## Contribution

It offers a comprehensive computational study of the potential energy surfaces and Franck-Condon factors in SrOH, advancing understanding of polyatomic molecules for optical cycling.

## Key findings

- Identified vibrational trends affecting Franck-Condon factors
- Quantified the diagonal nature of Franck-Condon factors in SrOH
- Provided electronic structure data for multi-dimensional potential energy surfaces

## Abstract

An optical cycling center (OCC) is a recently coined term to indicate two electronic states within a complex quantum object that can repeatedly experience optical laser excitation and spontaneous decay, while being well isolated from its environment. Here we present a quantitative understanding of electronic, vibrational, and rotational excitations of the polyatomic SrOH molecule, which possesses a localized OCC near its Sr atom. In particular, we describe the vibrationally-dependent trends in the Franck-Condon factors of the bending and stretching modes of the molecular electronic states coupled in the optical transition. These simulations required us to perform electronic structure calculations of the multi-dimensional potential energy surfaces of both ground and excited states, the determination of vibrational and bending modes, and corresponding Franck-Condon factors. We also discuss the extent to which the optical cycling center has diagonal Franck-Condon factors.