Dissociation dynamics of a diatomic molecule in an optical cavity

Abstract

We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for cavity frequencies significantly below the fundamental transition frequency of the molecule. We show that the suppression in the probability occurs when certain key nonlinear resonances in the classical phase space of the molecule disappear, possible only when the dipole function is nonlinear. This study demonstrates the complexity of cavity-molecule vibrational energy transfer in the anharmonic limit and suggests further studies are necessary to understand resonance effects in experiments of vibrational polariton chemistry.

Revise version, accepted in J. Chem. Phys

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Cited by in corpus (7)

• Swinging between shine and shadow: Theoretical advances on thermally-activated vibropolaritonic chemistry (a perspective)
• Ultrafast dynamics of CN radical reactions with chloroform solvent under vibrational strong coupling
• Exploring the impact of vibrational cavity coupling strength on ultrafast CN + $c$-C${}_6$H${}_{12}$ reaction dynamics
• Investigating the Collective Nature of Cavity Modified Chemical Kinetics under Vibrational Strong Coupling
• Collective Polaritonic Effects on Chemical Dynamics Suppressed by Disorder
• On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
• Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics