Resonance theory of vibrational polariton chemistry at the normal incidence.

ABSTRACT: We present a theory that explains the resonance effect of the vibrational strong coupling (VSC) modified reaction rate constant at the normal incidence of a Fabry-Pérot (FP) cavity. This analytic theory is based on a mechanistic hypothesis that cavity modes promote the transition from the ground state to the vibrational excited state of the reactant, which is the rate-limiting step of the reaction. This mechanism for a single molecule coupled to a single-mode cavity has been confirmed by numerically exact simulations in our recent work in [J. Chem. Phys. 159, 084104 (2023)]. Using Fermi's golden rule (FGR), we formulate this rate constant for many molecules coupled to many cavity modes inside a FP microcavity. The theory provides a possible explanation for the resonance condition of the ob

SUBMITTER: Ying W 

PROVIDER: S-EPMC11636501 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature