Electronic structure of the ground and low‐lying electronic states of MoB and MoB+

Abstract Multiconfigurational second‐order perturbation theory (CASSCF//CASPT2) and quadruple‐ζ ANO‐RCC basis sets were employed to investigate the ground and low‐lying electronic states of MoB and MoB + . Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analyses, and ionization energies are given. The ground state of MoB is of X 6 Π symmetry (R e = 1.968 Å, ω e = 664 cm −1 , and μ = 2.7 D), giving rise to a Ω = 7/2 ground state after including spin‐orbit coupling. For MoB + , the ground state is computed to be of X 7 Σ + symmetry (R e = 2.224 Å, ω e = 141 cm −1 , and μ = 1.2 D), with an adiabatic ionization energy of 7.19 eV and a vertical one of 7.53 eV. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111:3362–3370, 2010