Ab initio calculations on H transfer in the HF trimer |
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Authors: | D. Heidrich,H.-J. K hler,D. Volkmann |
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Affiliation: | D. Heidrich,H.-J. Köhler,D. Volkmann |
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Abstract: | Systematic ab initio LCAO MO calculations with basis sets of increasing size have been performed to analyze the changes in relative stabilization energies of the two cyclic (D3h and C3h symmetry) and the noncyclic HF trimers. The results form the basis for a discussion of cyclic H-transfer reactions. |
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