Electronic structure determination of chromium boride cation, CrB+

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Abstract
The CrB + cation molecular system has been investigated with the help of semi-quantitative basis sets [(7s6p4d3f ) Cr /(4s3p2d1f ) B ] and highly correlated (valence) multi-reference wave functions. Out of a possible manifold of 70 states correlating to the Cr + ( 6 S, 6 D, 4 D, 4 G)+B( 2 P) atomic states, we have explored a total of 35 states spanning an energy range of about 3.4 eV. The ground state is of X 7 Σ + symmetry with a binding energy of 28.8 kcal/mol at an internuclear distance of 2.242 Å. The next three excited states 1 5 Σ + , 2 5 Π, and 3 7 Π with energy splittings 7.1, 12.9, and 24.3 kcal/mol from the X state, have binding energies of 21.8, 16.5, and 5.1 kcal/mol, respectively. For practically all states we report potential energy curves, total energies, the most common spectroscopic parameters, while we discuss the binding modes using simple chemical diagrams based on valence-bond concepts.