a Negative Ion Photoelectron Spectroscopic and Computational Study of Mo_{2} and Mo_{2}^{-}

Details a Negative Ion Photoelectron Spectroscopic and Computational Study of Mo_{2} and Mo_{2}^{-} a Negative Ion Photoelectron Spectroscopic and Computational Study of Mo_{2} and Mo_{2}^{-}

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferf14b&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Electronic

Scientific paper

We report the 488 and 514 nm anion photoelectron spectra of Mo_{2}^{-}. Neutral Mo_{2} has been described in recent ab initio studies as having a bond order of six, predicted to be the highest of any homonuclear diatomic, exceeding even that of Cr_{2}(five). The photoelectron spectrum of Mo_{2}^{-}confirms the previously measured vibrational frequency of gas phase Mo_{2} and displays transitions to vibrational levels up to v=7 in its ^{1}Σ_{g}^{+} ground state. The electron affinity of Mo_{2} is measured to be 0.732 ± 0.010 eV. The Mo_{2}^{-} ground state is assigned as a ^{2}Σ_{u}^{+} state, in which the extra electron occupies a formally antibonding σ_{u} orbital of primarily 5s atomic parentage. A Franck-Condon analysis of the vibrational band intensities indicates a change in the equilibrium bond length of only 0.03 ± 0.02 Å upon electron detachment. These results, and the similar vibrational frequencies measured for Mo_{2} and Mo_{2}^{-}, suggest that the anion HOMO is essentially nonbonding. Weak photodetachment transitions to excited states of Mo_{2} lying within 1.2 eV of its ground state are also observed. DFT calculations using the BPW91/SDD method show good agreement with experiment for the electron affinity of Mo_{2} and the bond lengths in the anion and neutral molecule ground states. It is hoped that these spectroscopic results will motivate and assist high level theoretical studies of the Mo_{2}^{-} anion.

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