Ab initio and DFT study of the electronic state, geometry and harmonic frequencies of OBBO center dot center dot center dot center dot center dot HX (X = F, Cl, Br) intermolecular complexes

作者：Husain Mudassir M; Saxena Vibha; Tandon H C^*

来源：Journal of the Indian Chemical Society, 2010, 87(8): 927-932.

• Boron oxide
• DFT
• red-shift
• polarizabilities
• dipole moment
• geometry

The present, work, investigates theoretically the existence of linear H-bonding formed between diboron oxide (as proton acceptor) and hydrogen halides (as proton donor) in their ground state. Ab initio and DFT/HFLYP methods using 6-311G** basis set under C(infinity) point group symmetry have been utilized to obtain optimized geometries, electronic parameters and harmonic frequencies. The dipole moment (mu) of halides show a decrease in the values after H-bond complex formation. The binding and dissociation energies show a decrasing order OBBO center dot center dot center dot center dot center dot HF > OBBO center dot center dot center dot center dot center dot HCl > OBBO center dot center dot center dot center dot center dot HBr. The static polarizabilities (alpha) of complex are also discussed.

• 出版日期2010-8