Electronic spectroscopy of the Au-Xe complex.

Area of Science:

• Atomic and Molecular Physics
• Spectroscopy
• Computational Chemistry

Background:

• The electronic structure of van der Waals complexes provides insight into interatomic interactions.
• Previous studies have investigated gold complexes with lighter noble gases like argon and krypton.
• Understanding Au-Xe interactions is crucial for advancing knowledge in heavy element chemistry.

Purpose of the Study:

• To experimentally record and analyze the electronic spectra of the gold-xenon (Au-Xe) complex.
• To theoretically calculate potential energy curves and spectroscopic parameters for the Au-Xe system.
• To assign the observed spectral features based on ab initio calculations and theoretical models.

Main Methods:

• Experimental recording of electronic spectra in the region of Au atomic 6p < 6s transitions.
• High-level ab initio calculations, including extrapolated coupled cluster methods (RCCSD(T)), for potential energy curves.
• Qualitative calculations for electronically excited states arising from relevant atomic asymptotes (Au(5D) + Xe, Au(6P) + Xe).

Main Results:

• First observation of structured electronic spectra for the Au-Xe complex.
• Identification of spectral features near the Au 6(2)P(1/2) and 6(2)P(3/2) atomic states.
• Assignment of a (2)Pi(1/2) state and discussion of the assignment for the second observed spectrum.
• Presentation of calculated ground state potential energy curve (X(2)Sigma(+)) and spectroscopic parameters.
• Theoretical characterization of excited states correlating with Au(5D) + Xe and Au(6P) + Xe.

Conclusions:

• The electronic spectra provide valuable experimental data for the Au-Xe complex.
• Ab initio calculations successfully aid in the assignment of the observed spectral transitions.
• This work establishes a foundation for further theoretical and experimental investigations of heavy-metal-noble-gas complexes.