Abstract

The potential energy curves of the X 1Σ + and A 1Π states of the MgCl + cation have been computed using CAS SCF and MR CI methods, including core-valence correlation, combined with large basis sets. The results for the X 1Σ + state give D e=3.20 eV and r e=3.97 a 0 while the A 1Π state has a D e=0.41 eV and a substantially longer r e of 5.19 a 0. The present work supports the interpretation of the recent experimental observation of MgCl + photodissociation as A 1Π-X 1Σ + occurring from high- v″ levels.

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