Abstract
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.