Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity.

ABSTRACT: In this work, we present ab initio cavity quantum electrodynamics (QED) methods which include interactions with a static magnetic field and nuclear spin degrees of freedom using different treatments of the quantum electromagnetic field. We derive explicit expressions for QED-HF magnetizability, nuclear shielding, and spin-spin coupling tensors. We apply this theory to explore the influence of the cavity field on the magnetizability of saturated, unsaturated, and aromatic hydrocarbons, showing the effects of different polarization orientations and coupling strengths. We also examine how the cavity affects aromaticity descriptors, such as the nucleus-independent chemical shift and magnetizability exaltation. We employ these descriptors to study the trimerization reaction of acetylene to benz

SUBMITTER: Barlini A 

PROVIDER: S-EPMC11428136 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature