Simulating Photodissociation Reactions in Bad Cavities with the Lindblad Equation

TL;DR

This paper uses the Lindblad master equation to simulate how finite photon lifetimes in optical cavities influence the photodissociation dynamics of MgH+ molecules, highlighting the importance of dissipation effects in molecular simulations.

Contribution

It introduces a wave packet dynamics approach incorporating the Lindblad equation to model dissipation effects in photochemistry within lossy optical cavities.

Findings

Photon lifetime significantly affects molecular dissociation pathways.

Lossy cavities can alter the efficiency of photodissociation.

Finite photon lifetimes can be systematically studied using this method.

Abstract

Optical cavities, e.g. as used in organic polariton experiments, often employ low finesse mirrors or plasmonic structures. The photon lifetime in these setups is comparable to the timescale of the nuclear dynamics governing the photochemistry. This highlights the need for including the effect of dissipation in the molecular simulations. In this study, we perform wave packet dynamics with the Lindblad master equation, to study the effect of a finite photon lifetime on the dissociation of the MgH$^+$ molecule model system. Photon lifetimes of several different orders of magnitude are considered to encompass an ample range of effects inherent to lossy cavities.