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We have investigated systematically structures and stabilities of trimers and tetramers of the MH and MH 3 hydrides (M=Al, Ga) based on density functional and coupled-cluster calculations. Of these oligomers, higher alanes and gallanes M 3 H 9 and M 4 H 12 have been recently matrix isolated (M=Al) or suggested to be discrete “building blocks” of the respective...
Based on second-order perturbation theory (MP2) predictions with large 6-311++G(3df, 3pd) basis set we have reviewed the possible structures and stabilities of a series of neutral MHn(M=Al, Ga; n=4, 5, 6) species. For AlH4 and AlH5, our results confirm the previous theoretical findings, which indicate the dihydrogen Cs complexes (2A′) AlH2(H2) and (1A′) AlH3(H2), respectively, as the lowest energy...
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