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A NEGATIVE ION PHOTOELECTRON SPECTROSCOPIC AND COMPUTATIONAL STUDY OF CrV AND MoV

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/33452

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Title: A NEGATIVE ION PHOTOELECTRON SPECTROSCOPIC AND COMPUTATIONAL STUDY OF CrV AND MoV
Creators: Barker, Beau J.; Casey, Sean M.; Alex, Simson; Doreen,; Leopold, G.
Issue Date: 2008
Abstract: The heteronuclear diatomic metal ions CrV$^{-}$ and MoV$^{-}$ were investigated using negative ion photoelectron spectroscopy. These bare, heteronuclear group 5 and 6 transition metal dimers allow the study of multiple metal-metal bonding free of ligand effects. The photoelectron spectra, obtained at 488 nm with an instrumental resolution of about 5 meV (40 cm$^{-1}$), provide measurements of the electron affinities, vibrational frequencies for both the anion and neutral states, bond length changes upon electron detachment, excited electronic state energies and spin-orbit splittings. The CrV$^{-}$ and MoV$^{-}$ spectra display transitions to the multiply-bonded $^{2}\Delta$ $(d\pi)^{4}(d\delta)^{3}(d\sigma)^{2}(s\sigma)^{2}$ ground states of the neutral molecules and to several excited states. Addition of an electron to the vacant $\sigma^{*}$ orbital gives the $^{3}\Delta$ anion, which is found to be the ground state of CrV$^{-}$ but a low lying excited state of MoV$^{-}$. Addition of a d$\delta$ electron yields the $^{1}\Sigma^{+}$ MoV$^{-}$ ground state. Density functional theory calculations of the anions and neutrals were performed to help elucidate the spectroscopic assignments and observed periodic trends.
URI: http://hdl.handle.net/1811/33452
Other Identifiers: 2008-MI-06
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