Molecular ozone-water complex.ab initio calculation with inclusion of electron correlation
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The geometrical and electronic structure of different molecular O3−H2O complexes has been calculated by the ab initio method in the 4–31G (d, p) basis set with inclusion of electron correlation according to the Möller-Plesset fourth-order perturbation theory (MP4). It has been shown that the geometrical structure of the experimentally observed hydrogen-bonded complex is mainly determined by the entropy (rather than energy) effect, and is characterized by an almost free internal rotation of the H2O molecule.
KeywordsEntropy Physical Chemistry Inorganic Chemistry Perturbation Theory Internal Rotation
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