Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2)+ |
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| Authors: | Steve Scheiner Lawrence B. Harding |
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| Affiliation: | Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901, USA;Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA |
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| Abstract: | The energetics of proton transfer between the N and O atoms of (H3NHOH2)+ are calculated via ab initio molecular orbital methods. A single-well potential is obtained at the equilibrium intermolecular separation Inclusion of electron correlation via the POL CI technique produces a less steep potential, reducing the energy barrier to proton transfer at greater NO distances. |
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