The lower electronic states of MoN

We find that the ground state of MoN(⁴Σ^-) has a covalent triple bond where the α bond is d₂z-like on the Mo, leading to a quartet state with unpaired electrons in the Mo 5s. Mo 4dδ and Mo 4dδ orbitals. The first excited state (⁴Π) corresponds to the 5pπ ← 5s excitation. The calculated properties of R_c = 1.60 Å, ω_c = 1100 cm^-1. D_c = 4.07 eV, and ΔE (⁴Π-⁴Σ^-) = 2.128 eV are in good agreement with recent experimental results (R_c = 1.63 A and ΔE = 2.011 eV). Particularly interesting is a dramatic non-monotonic change of dipole moment with distance (μ = -3.123 D at R_c = 1.60 Å. -5.982 D at R = 2.60 Å and μ = -0.176 D at R = 5.0 Å). This effect is explained.