Ab initio and DFT studies of Be(BH4)2

Jamelah S. Al-Otaibi, Zakiyah M. Tulbah

Research output: Contribution to journalArticleResearchpeer-review

Abstract

In this study, the Ab initio 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 Cs, C3v have the structure of D2d kind at all levels. The values of bond lengths for these two structures are identical to the bond lengths to the structure D2d kind which confirms this theory.

Original languageEnglish
Pages (from-to)651-657
Number of pages7
JournalOriental Journal of Chemistry
Volume32
Issue number1
DOIs
Publication statusPublished - 1 Jan 2016

Fingerprint

Beryllium
Borohydrides
Bond length
Discrete Fourier transforms
beryllium
Vibrational spectra
Density functional theory
Raman scattering
Hydrogen
energy
Geometry
perturbation
hydrogen
geometry

Keywords

  • Ab initio
  • Be(BH)
  • DFT
  • FT-IR
  • FT-Raman

Cite this

Al-Otaibi, Jamelah S. ; Tulbah, Zakiyah M. / Ab initio and DFT studies of Be(BH4)2. In: Oriental Journal of Chemistry. 2016 ; Vol. 32, No. 1. pp. 651-657.
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Ab initio and DFT studies of Be(BH4)2. / Al-Otaibi, Jamelah S.; Tulbah, Zakiyah M.

In: Oriental Journal of Chemistry, Vol. 32, No. 1, 01.01.2016, p. 651-657.

Research output: Contribution to journalArticleResearchpeer-review

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