A simple interpretation of the Fe2- photoelectron spectrum

Doreen G. Leopold, Jan Almlöf, W. C. Lineberger, Peter R. Taylor

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Abstract

The photoelectron spectrum of Fe2- can be simply interpreted in terms of electron detachment from the mildly antibonding 4sσu* orbital of a (4sσg)2 (4sσu*)2 (3d)13 anion. This interpretation implies a (4sσg)2 (4Sσu*)1 (3d)13 configuration for the ground state of Fe2, correlating with one ground state (4s 23d6) and one excited state (4s13d7) Fe atom. A comparison of the bond length and vibrational frequency of Fe 2 to values for transition metal dimers containing single 4s-4s bonds is suggestive of 3d-3d bonding in this molecule. The results of preliminary full-valence configuration interaction calculations provide strong support for the proposed Fe2 and Fe2- configurations.

Original languageEnglish (US)
Pages (from-to)3780-3783
Number of pages4
JournalThe Journal of chemical physics
Volume88
Issue number6
DOIs
StatePublished - 1988

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