| Abstract
| - Molecules of manganese hydrides MnH2, MnH2-, and MnH3 were studied using large basis sets up to spdfgquality and the coupled cluster technique for the treatment of electron correlation. Both MnH2 and MnH2-have linear equilibrium structures in their high spin ground electronic state, the MnH2- molecule having arather flat bending potential. The MnH3 molecule is Y-shaped with valence angle α(H−Mn−H) = 44.6° inthe 5B2 ground electronic state due to the strong Jahn−Teller distortion of the trigonal planar structure. Theharmonic vibrational frequencies, IR intensities, and the relative energies of excited states were calculated.Fundamental vibrational wavenumbers and electron affinity were also found for MnH2. The results are comparedwith available spectroscopic data.
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