Abstract

The X 3Δ and D 3Π states of VN are investigated using ab initio multireference single and double excitation configuration interaction (MRSD-CI) and local-density-functional (LDF) techniques. The lowest 3Π→ 3Δ transition occurs around 15800 cm −1, where the dominant electronic configurations for the 3Δ and 3Π states are 9σ↑3π 41δ↑ and 8σ 23π 44π↑ 1δ↑, respectively. The spectroscopic parameters, R e, ω e, ω e x e, B e and μ, are also computed for the ground X 3Δ state. The electronic structure o this state reveals that its short internuclear distance is due to three strong bonds that involve the 3d vanadium and 2p nitrogen atomic orbitals. Extensive MRSD-CI calculations yield 51V hyperfine coupling constants that are in reasonable agreement with experiment.

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