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KMID : 1059520100540040387
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Journal of the Korean Chemical Society
2010 Volume.54 No. 4 p.387 ~ p.394
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Theoretical study for the molecular structures and spectroscopic properties of various boron hydrides (BnHn, BnHn+1, BnHn+2, n = 3-6)
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Kim Si-Jo
Song Mi-Sun
Kim Seung-Joon
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Abstract
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The theoretical calculations for BnHn, BnHn+1, BnHn+2 (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G? basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.
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KEYWORD
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Borane, BnHn, BnHn+1, BnHn+2, DFT, Binding energy
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