Journal of Physical Chemistry A, Vol.105, No.2, 494-500, 2001
Ab initio characterization of the structure, vibrational, and energetic properties of Br-center dot HOCl, Cl-center dot HOBr, and Br-center dot HOBr anionic complexes
Ab initio molecular orbital methods have been employed to determine molecular structure, vibrational frequencies, and relative energetics of Br-. HOCl, Cl-. HOBr, and Br-. HOBr anionic complexes. These parameters were determined using second-order Moller-Plesset perturbation theory (MP2) and coupled cluster methods. The minimum energy structures for all three complexes are reported. The minima for the mixed halogen conformers place the halogen anion in complexation through the hydrogen. The calculated binding energies are 23.3, 19.5, and 19.5 kcal mol(-1) for Cl-. HOBr, Br-. HOCl, and Br-. HOBr, respectively.