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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Electronic Structure and Spectroscopy of CuBe.

Arianna Rodriguez¹, Sophia Vadachkoria¹, Francesco A Evangelista¹

¹Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States.

The Journal of Physical Chemistry. A

|February 13, 2025

Summary

This study characterized excited electronic states of copper beryllium (CuBe) using advanced spectroscopic methods. Predissociation in these excited states limited further spectral analysis, as indicated by computational modeling.

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Area of Science:

Molecular spectroscopy
Quantum chemistry

Background:

Copper beryllium (CuBe) is a diatomic molecule with interesting electronic properties.
Understanding its excited states is crucial for various chemical and physical applications.

Purpose of the Study:

To characterize the electronic structure of CuBe.
To investigate the excited states of CuBe using spectroscopic techniques.
To elucidate the factors contributing to spectral limitations.

Main Methods:

Resonantly enhanced one-color, two-photon ionization spectroscopy.
Density functional theory (DFT) calculations.
Ab initio electronic structure calculations.

Main Results:

Observed and characterized several vibronic progressions corresponding to 4²Σ⁺, 5²Σ⁺, 3²Π, and 4²Π excited states.
Determined the ground state rotational constant from rotationally resolved bands.
Unsuccessful attempts to record laser-induced fluorescence and two-color ionization spectra.

Conclusions:

Excited states of CuBe are subject to predissociation.
Computational studies suggest specific dissociation asymptotes contribute to predissociation.
Further investigation into predissociation mechanisms is warranted.