Ab initio properties of MgAlk (Alk = Li, Na, K, Rb, Cs)

Area of Science:

• Quantum Chemistry
• Computational Physics
• Spectroscopy

Background:

• Diatomic molecules involving alkaline earth metals are crucial in various chemical applications.
• Understanding their electronic states and properties is key for theoretical and experimental chemistry.

Purpose of the Study:

• To perform high-level ab initio calculations on the ground electronic state of MgAlk diatomic molecules.
• To determine potential energy curves and dipole moment functions for these molecules.
• To derive fundamental spectroscopic properties from computational data.

Main Methods:

• Utilizing single-reference unrestricted and restricted coupled-cluster methods.
• Employing large basis sets for high accuracy in calculations.
• Performing ro-vibrational bound state calculations to derive spectroscopic properties.

Main Results:

• Computed potential energy curves and dipole moment functions for MgLi, MgNa, MgK, MgRb, and MgCs.
• Derived key spectroscopic parameters for the ground electronic states of these diatomic molecules.
• Established a theoretical foundation for experimental investigations.

Conclusions:

• The study provides accurate theoretical data for MgAlk diatomic molecules.
• These results contribute to the understanding of electronic structure and spectroscopy in alkaline earth metal compounds.
• The findings can guide future research in materials science and chemical physics.