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In the proton\u2010bound complexes of water\u2013water, ammonia\u2013ammonia, formamide\u2013water, formamide\u2013ammonia, and dimethylether\u2013ammonia, the net atomic charges were obtained using Mulliken population analysis and from the diagonal elements of the atomic polar tensors calculated at the HF\/4\u201331G and MP2\/6\u201331 + G** levels. The dependence of the atomic charges upon the coordinate of the transferring proton was found to be close (within an error of 0.02 e) to a linear function for intermolecular distances in the 2.5\u20132.8 \u00c5 range. The obtained charge and charge flux dependencies highlight the electron redistribution during the proton transfer process and provide insights into the source of the high infrared (IR) intensities of stretching modes of N\uf8ffH and O\uf8ffH bonds undergoing hydrogen bonding. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150507","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:52Z","timestamp":1104627832000},"page":"553-560","source":"Crossref","is-referenced-by-count":18,"title":["Variation of atomic charges during proton transfer in hydrogen bonds"],"prefix":"10.1002","volume":"15","author":[{"given":"Jan","family":"Flori\u00e1N","sequence":"first","affiliation":[]},{"given":"Steve","family":"Scheiner","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","volume-title":"The Bioorganic Chemistry of Enzymatic Catalysis","author":"Bender M. 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