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- W2039292783 abstract "Three of the most accepted density functional theory (DFT) methods (hybrid, gradient-corrected, and local) were used to evaluate geometries, relative stability, and compute vibrational spectra for five isomers of Al2H2 isomers. The obtained results were compared with high level ab initio computational studies and experimental frequencies of matrix isolated Al2H2 isomers. Based on the comparison of experimental and computed frequencies, two isomers, mono- and double-bridged Al2H2 isomers, were selected as the isomers observed experimentally while the vinylidene-like Al2H2, although similar in energy to the mono-bridged isomer, was not observed experimentally. The reliability of DFT methods for computing geometries, energies, and frequencies of small aluminum hydrogen clusters was discussed." @default.
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- W2039292783 date "1998-10-01" @default.
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- W2039292783 title "Structural properties and vibrational spectra of Al2H2 clusters as evaluated with density functional theory methods" @default.
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- W2039292783 doi "https://doi.org/10.1016/s0166-1280(98)00192-4" @default.
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