High-accuracy Rb$_{2}^+$ interaction potentials based on coupled cluster calculations
Jan Schnabel,
Lan Cheng,
Andreas Köhn
Abstract:This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb2 + , i.e. X Σ 2 + g and (1) Σ 2 + u , using an additivity scheme based on coupledcluster theory. The approach exploits the findings of our previous work [J. Schnabel, L. Cheng and A. Köhn, J. Chem. Phys. 155, 124101 (2021)] to avoid the unphysical repulsive long-range barrier occurring for symmetric molecular ions when perturbative estimates of higher-order cluster operators are emplo… Show more
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