Journal of Chemical Physics, Vol.120, No.22, 10414-10422, 2004
Geometry and electronic structure of V-n(Bz)(m) complexes
First-principles calculations based on the generalized gradient approximation to the density functional theory are performed to explore the global geometries, ground-state spin multiplicities, relative stabilities, and energetics of neutral and anionic V-n(Bz)(m) (n=1-3, m=1-4, with n