Low-Lying Electronic States of CuAu

Area of Science:

• Computational Chemistry
• Materials Science
• Quantum Mechanics

Background:

• Coinage metal diatomic molecules are crucial for developing nanostructured materials, electronic devices, and catalytic systems.
• Copper-gold (CuAu) diatomic molecules are of significant interest in both fundamental and applied research.

Purpose of the Study:

• To theoretically elucidate the electronic structure of the CuAu diatomic molecule in its ground and low-lying excited states.
• To present potential energy curves for all resulting Λ-S and Ω terms.

Main Methods:

• Utilized multireference configuration interaction (MRCI) level of theory.
• Employed a scalar relativistic description using the Douglas-Kroll-Hess (DKH) Hamiltonian.
• Included spin-orbit (SO) coupling via the Breit-Pauli (BP) Hamiltonian.

Main Results:

• Presented full and smooth potential energy curves for 44 Λ-S terms and 86 Ω terms.
• The Ω terms span an energy interval of approximately 7 eV.
• Calculated spectroscopic constants accurately reproduce experimentally known terms.

Conclusions:

• The theoretical study provides a comprehensive understanding of the electronic states of the CuAu molecule.
• Findings support the potential applications of CuAu in advanced materials and electronic devices.
• The computational approach validates theoretical predictions against experimental data.