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- W3203485657 abstract "The electromagnetic field in an optical cavity can dramatically modify and even control chemical reactivity via vibrational strong coupling (VSC). Since the typical vibration and cavity frequencies are considerably higher than thermal energy, it is essential to adopt a quantum description of cavity-catalyzed adiabatic chemical reactions. Using quantum transition state theory (TST), we examine the coherent nature of adiabatic reactions and derive the cavity-induced changes in eigen frequencies, zero-point-energy, and quantum tunneling. The resulting quantum TST calculation allows us to explain and predict the resonance effect (i.e., maximal kinetic modification via tuning the cavity frequency), collective effect (i.e., linear scaling with the molecular density), and selectivity (i.e., cavity-induced control of the branching ratio). The TST calculation is further supported by perturbative analysis of polariton normal modes, which not only provides physical insights to cavity-catalyzed chemical reactions but also presents a general approach to treat other VSC phenomena." @default.
- W3203485657 created "2021-10-11" @default.
- W3203485657 creator A5029325076 @default.
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- W3203485657 date "2021-09-27" @default.
- W3203485657 modified "2023-10-17" @default.
- W3203485657 title "Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling" @default.
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- W3203485657 doi "https://doi.org/10.1021/acs.jpclett.1c02210" @default.
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