A simple interpretation of the Fe2- photoelectron spectrum

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

doi:10.1063/1.453876

A simple interpretation of the Fe₂^- photoelectron spectrum

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

Chemistry (Twin Cities)

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Abstract

The photoelectron spectrum of Fe₂^- 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 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 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 - 1988

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title = "A simple interpretation of the Fe2- photoelectron spectrum",

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.",

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N2 - 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.

AB - 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.

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A simple interpretation of the Fe₂^- photoelectron spectrum

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