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The electromagnetic field in an optical cavity can dramatically modify andeven control chemical reactivity via vibrational strong coupling (VSC). Sincethe typical vibration and cavity frequencies are considerably higher thanthermal energy, it is essential to adopt a quantum description ofcavity-catalyzed adiabatic chemical reactions. Using quantum transition statetheory (TST), we examine the coherent nature of adiabatic reactions and derivethe cavity-induced changes in eigen frequencies, zero-point-energy, and quantumtunneling. The resulting quantum TST calculation allows us to explain andpredict the resonance effect (i.e., maximal kinetic modification via tuning thecavity frequency), collective effect (i.e., linear scaling with the moleculardensity), and selectivity (i.e., cavity-induced control of the branchingratio). The TST calculation is further supported by perturbative analysis ofpolariton normal modes, which not only provides physical insights tocavity-catalyzed chemical reactions but also presents a general approach totreat other VSC phenomena.

Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling