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Charge distribution and proton transfer in hydrogen bonded complexes

✍ Scribed by Lucjan Sobczyk


Book ID
107802998
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
731 KB
Volume
177
Category
Article
ISSN
0022-2860

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The point atomic charges in a number of ionic H-bonded systems are studied by ab initio calculations as functions of the proton transfer coordinate. In the proton-bound complexes of water-water, ammonia-ammonia, formamidewater, formamide-ammonia, and dimethylether-ammonia, the net atomic charges wer