A simple interpretation of the Fe 2 - photoelectron spectrum

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

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

The photoelectron spectrum of Fe 2 - can be simply interpreted in terms of electron detachment from the mildly antibonding 4sσ u * orbital of a (4sσ g ) 2 (4sσ u *) 2 (3d) 13 anion. This interpretation implies a (4sσ g ) 2 (4Sσ u *) 1 (3d) 13 configuration for the ground state of Fe 2 , correlating with one ground state (4s 2 3d 6 ) and one excited state (4s 1 3d 7 ) 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 Fe 2 and Fe 2 - configurations.

Original languageEnglish (US)
Pages (from-to)3780-3783
Number of pages4
JournalThe Journal of chemical physics
Volume88
Issue number6
DOIs
StatePublished - Jan 1 1988

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