Bond distances, vibrational frequencies, dipole moments, electron affinities, ionization potentials and dissociation energies of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method B3LYP. The calculated results were compared with experiments and previous theoretical studies. Ground electronic states for each molecule were assigned. It was found that for some molecules, low-lying state, in which the energy is much close to the ground state, was obtained. In this case, further studies both experimentally and theoretically are necessary in order to find the true global minimum.
3d transition metal monolithides electronic structure density functional theory
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The authors thank the National Natural Science Foundation of China for financial support (Grant Nos. 20331030 and 20571073).