The Optical Spectrum of Au₂.

ABSTRACT: The electronic structure of the Au₂ ⁺ cation is essential for understanding its catalytic activity. We present the optical spectrum of mass-selected Au₂ ⁺ measured via photodissociation spectroscopy. Two vibrationally resolved band systems are observed in the 290-450 nm range (at ca. 440 and ca. 325 nm), which both exhibit rather irregular structure indicative of strong vibronic and spin-orbit coupling. The experimental spectra are compared to high-level quantum-chemical calculations at the CASSCF-MRCI level including spin-orbit coupling. The results demonstrate that the understanding of the electronic structure of this simple, seemingly H₂ ⁺ -like diatomic molecular ion strictly requires multireference and relativistic trea

SUBMITTER: Forstel M 

PROVIDER: S-EPMC7756737 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature