The photoelectron spectrum of Fe−2 can be simply interpreted in terms of electron detachment from the mildly antibonding 4sσ*u orbital of a (4sσg )2 (4sσ*u )2 (3d)13 anion. This interpretation implies a (4sσg )2 (4sσ*u )1 (3d)13 configuration for the ground state of Fe2, correlating with one ground state (4s23d6) and one excited state (4s13d7) Fe atom. A comparison of the bond length and vibrational frequency of Fe2 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 Fe−2 configurations.
BT - The Journal of Chemical Physics DA - 1988-03 N2 -The photoelectron spectrum of Fe−2 can be simply interpreted in terms of electron detachment from the mildly antibonding 4sσ*u orbital of a (4sσg )2 (4sσ*u )2 (3d)13 anion. This interpretation implies a (4sσg )2 (4sσ*u )1 (3d)13 configuration for the ground state of Fe2, correlating with one ground state (4s23d6) and one excited state (4s13d7) Fe atom. A comparison of the bond length and vibrational frequency of Fe2 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 Fe−2 configurations.
PY - 1988 T2 - The Journal of Chemical Physics TI - A simple interpretation of the Fe2- photoelectron spectrum ER -