A simple interpretation of the Fe
                        2
                        -
                         photoelectron spectrum

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

doi:10.1063/1.453876

A simple interpretation of the Fe ₂ ^- photoelectron spectrum

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	3780-3783
Number of pages	4
Journal	The Journal of chemical physics
Volume	88
Issue number	6
DOIs	https://doi.org/10.1063/1.453876
State	Published - Jan 1 1988

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A simple interpretation of the Fe ₂ ^- photoelectron spectrum . / Leopold, Doreen G; Almlöf, Jan; Lineberger, W. C.; Taylor, Peter R.

In: The Journal of chemical physics, Vol. 88, No. 6, 01.01.1988, p. 3780-3783.

Research output: Contribution to journal › Article › peer-review

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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.",

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