Abstract
Molecules of manganese hydrides MnH 2 , MnH 2 -, and MnH 3 were studied using large basis sets up to spdfg quality and the coupled cluster technique for the treatment of electron correlation. Both MnH 2 and MnH 2 - have linear equilibrium structures in their high spin ground electronic state, the MnH 2 - molecule having a rather flat bending potential. The MnH 3 molecule is Y-shaped with valence angle α(H-Mn-H) = 44.6° in the 5 B 2 ground electronic state due to the strong Jahn-Teller distortion of the trigonal planar structure. The harmonic vibrational frequencies, IR intensities, and the relative energies of excited states were calculated. Fundamental vibrational wavenumbers and electron affinity were also found for MnH 2 . The results are compared with available spectroscopic data.
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