Electronic structure determination of chromium boride cation, CrB[sup + ]

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+(6S, 6D, 4D, 4G)+B(2P) 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 7Σ+ symmetry with a binding energy of 28.8 kcal/mol at an internuclear distance of 2.242 Å. The next three excited states 1 5Σ+, 2 5Π, and 37Π 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. © 2000 American Institute of Physics.