Multireference Theory of Scanning Tunneling Spectroscopy Beyond One-Electron Molecular Orbitals: Can We Image Molecular Orbitals?

ABSTRACT: Recent progress in on-surface chemistry has enabled the synthesis of novel polyradical molecules with interesting electronic structure, which are hardly available in solution chemistry. Moreover, the possibility to characterize their electronic structure with scanning tunneling spectroscopy (STS) with the unprecedented spatial resolution opens new possibilities to understand their nontrivial electronic structure. However, experimental STS maps of molecules on surfaces are interpreted using one-electron STM theory within the framework of one-electron molecular orbitals nowadays. Although this standard practice often gives relatively good agreement with experimental data for closed-shell molecules, it fails to address multireference polyradical molecules. In this manuscript, we provide multi

SUBMITTER: Kumar M 

PROVIDER: S-EPMC12272701 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature