Electronic structure determination of chromium boride cation, CrB~+

摘要

The CrB~ cation molecular system has been investigated with the help of semi-quantitative basis SetS [(7S6p4d3f)CrI(453P2d1f)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 ~ + symmetry with a binding energy of 28.8 kcallmol at an internuclear distance of 2.242 A. The next three excited states I ~ 2 5H, and 37fl with energy splittings 7.1, 12.9, and 24.3 kcallmol from the X state, have binding energies of 21.8. 16.5. and 5.1 kcallmol, 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.