Document Type


Original Publication Date


Journal/Book/Conference Title

The Journal of Chemical Physics





DOI of Original Publication



Originally published at

Date of Submission

October 2015


The ground states of the mixed 3d-metal dimers TiV, TiCr, TiMn, TiFe, TiCo, TiNi, TiCu, TiZn, VCr, VMn, VFe, VCo, VNi, VCu, VZn, CrMn, CrFe, CrCo, CrNi, CrCu, CrZn, MnFe, MnCo, MnNi, MnCu, MnZn, FeCo, FeNi, FeCu, FeZn, CoNi, CoCu, CoZn, NiCu, NiZn, and CuZn along 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 (re,ωe,Do) 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 ±1. Except for TiV, MnFe, and MnCu, the number of unpaired electrons, N, in a neutral ground-state dimer is either N1+N2 or |N1−N2|,where N1 and N2 are the numbers of unpaired 3d electrons in the 3dn4s1 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 (2003)] 3d-metal and ScX (X=Ti–Zn) dimers [Gutsev, Bauschlicher, and Andrews, in Theoretical Prospects of Negative Ions, edited by J. Kalcher (Research Signpost, Trivandrum, 2002), pp. 43–60] allows one to construct “periodic” tables of all 3d-metal dimers along with their singly charged ions.


Gutsev, G. L., Mochena, M. D., Jena, P., et al. Periodic table of 3d-metal dimers and their ions. The Journal of Chemical Physics 121, 6785 (2004). Copyright © 2004 AIP Publishing LLC.

Is Part Of

VCU Physics Publications

Included in

Physics Commons