Abstract

J. S. Al-Otaibi and Z. M. Tulbah*

DOI : http://dx.doi.org/10.13005/ojc/320173

In this study, the Ab inito and DFT calculations of optimized geometries, energy and vibrational spectra for the Beryllium borohydride Be(BH₄)₂ at different levels are achieved by Hartre – Fock (HF), perturbation theory (MP2) and density functional theory (B3LYP) methods. They utilize the 6-31G(d), 6-311G(d,p), 6-311+G(d,p) and 6-311++G(d,p) basis sets. The theoretical results showed that Beryllium borohydride with the D₂d structure which contains two identical groups of double bridging hydrogen has the lowest energy at all levels. Consequently, this compound is considered as the most stable one and the results of IR and Raman Spectra at all levels support that. We found that both structures C_s, C_3v have the structure of D_2d kind at all levels. The values of bond lengths for these two structures are identical for the bond lengths to the structure D₂d kind which confirms this theory.

Be(BH4)2; FT-IR; FT-Raman; Ab initio; DFT

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