Chemical Physics Letters, Vol.358, No.5-6, 442-448, 2002
Confirmation of 9 Sigma(-)(g) and 8 Sigma(-)(u) ground states of Fe-2 and Fe-2 by CASSCF/MRCI
The ground states of Fe-2 and Fe-2(-) are assigned to (9)Sigma(g)(-) and (8)Sigma(u)(-), respectively, with r(e) = 219 and 227 pm and omega(e) = 303 and 255 cm(-1), respectively. The corresponding configurations 3d(13)4s(3) and 3d(13)4s(4) are those suggested for the respective ground states by Leopold et al. [J. Chem, Phys. 88 (1988) 3780] but ignored in all previous computational studies including two most recent density functional studies on first row transition metal dimers. The two bands of the photoelectron spectrum of Fe-2(-) are assigned to the (9)Sigma(g)(-) and (7)Sigma(g)(-) states of Fe-2 with an energy difference of 0.48 eV. (C) 2002 Elsevier Science B.V. All rights reserved.