Do Molecular Geometries Change Under Vibrational Strong Coupling?

ABSTRACT: As pioneering experiments have shown, strong coupling between molecular vibrations and light modes in an optical cavity can significantly alter molecular properties and even affect chemical reactivity. However, the current theoretical description is limited and far from complete. To explore the origin of this exciting observation, we investigate how the molecular structure changes under strong light-matter coupling using an ab initio method based on the cavity Born-Oppenheimer Hartree-Fock ansatz. By optimizing H₂O and H₂O₂ resonantly coupled to cavity modes, we study the importance of reorientation and geometric relaxation. In addition, we show that the inclusion of one or two cavity modes can change the observed results. On the basis of our findings, we d

SUBMITTER: Schnappinger T 

PROVIDER: S-EPMC11299175 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature