M + Ng potential energy curves including spin-orbit coupling for M = K, Rb, Cs and Ng = He, Ne, Ar

Area of Science:

• Atomic and Molecular Physics
• Quantum Chemistry
• Spectroscopy

Background:

• Accurate potential energy curves are crucial for understanding atomic and molecular interactions.
• Collisionally broadened spectral lines, such as D2 lines, contain information about interatomic potentials.

Purpose of the Study:

• To compute potential energy curves and dipole matrix elements for M + Ng systems (M = K, Rb, Cs; Ng = He, Ne, Ar).
• To identify dissociation energies and equilibrium positions for all minima.
• To estimate the position of satellite peaks in collisionally broadened D2 lines using calculated difference potentials.

Main Methods:

• Spin-orbit multi-reference configuration interaction (MRCI) level of theory.
• Calculation of potential energy curves and dipole matrix elements.
• Utilizing difference potentials and the quasistatic approximation for spectral analysis.

Main Results:

• Computed potential energy curves (X(2)Σ(1/2)(+), A(2)Π(1∕2), A(2)Π(3∕2), B(2)Σ(1/2)(+)) and dipole matrix elements for nine M + Ng pairs.
• Identified dissociation energies and equilibrium positions for all potential energy minima.
• Estimated positions of satellite peaks for collisionally broadened D2 lines.

Conclusions:

• The study provides a comprehensive set of potential energy curves for alkali metal-noble gas interactions.
• The calculated data can be used to interpret satellite features in spectral line broadening.
• Consistent theoretical treatment allows for direct comparison across different M + Ng combinations.