Structural investigation for the low-lying electronic states with rovibrational calculations of the alkaline-earth fluoride cations XF+ (X = Be, Mg, Ca)
Computational and Theoretical Chemistry（2021）
Abstract
The potential energy curves of the low-lying electronic states in the representation 2s+1Ʌ(+/-) of the three alkaline-earth fluoride cations (BeF+, MgF+ and CaF+) have been investigated via ab initio calculations along with the spectroscopic constants, the permanent and transition dipole moments and the rovibrational calculations of the investigated electronic states.
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Key words
Ab initio calculation,Electronic structure,Spectroscopic constants,Potential energy curves,Dipole moments and rovibrational calculation
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