Periodic table of 3d-metal dimers and their ions (original) (raw)

2004, The Journal of Chemical Physics

with their singly negatively and positively charged ions are assigned based on the results of computations using density functional theory with generalized gradient approximation for the exchange-correlation functional. Except for TiCo and CrMn, our assignment agrees with experiment. Computed spectroscopic constants (r e , e ,D o) are in fair agreement with experiment. The ground-state spin multiplicities of all the ions are found to differ from the spin multiplicities of the corresponding neutral parents by Ϯ1. Except for TiV, MnFe, and MnCu, the number of unpaired electrons, N, in a neutral ground-state dimer is either N 1 ϩN 2 or ͉N 1 ϪN 2 ͉, where N 1 and N 2 are the numbers of unpaired 3d electrons in the 3d n 4s 1 occupation of the constituent atoms. Combining the present and previous results obtained at the same level of theory for homonuclear ͓Gutsev and Bauschlicher, J. Phys. Chem. A 107, 4755 ͑2003͔͒ 3d-metal and ScX (XϭTi-Zn) dimers ͓Gutsev, Bauschlicher, and Andrews, in Theoretical Prospects of Negative Ions, edited by J. Kalcher ͑Research Signpost, Trivandrum, 2002͒, pp. 43-60͔ allows one to construct ''periodic'' tables of all 3d-metal dimers along with their singly charged ions.