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Isotope effects and Fermi resonance in hydrogen bonds—hydrogen potential and wave function

✍ Scribed by S. Ikeda

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
249 KB
Volume
60
Category
Article
ISSN
0022-3697

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✦ Synopsis

Neutron-scattering measurements on a hydrogen-bonded compound, KHCO 3 , with a bond length of about 2.6 A ˚were performed, and the intensity maps of the scattering function (S(Q,1)) observed over a very wide energy-momentum region of 0 Ͻ 1 Ͻ 500 meV and 0 Ͻ ͉Q͉ Ͻ 20 A ˚Ϫ1 . From these intensity maps, we succeeded in obtaining the real-space distribution of the hydrogen wave function at the excited states for the first time. Their distribution maps were compared with the calculated ones, using a theoretically proposed potential model. It provided strong support for the proposed potential itself, and also provided a direct evidence of a Fermi resonance which was predicted to be a major feature of all O-H-O bonds of about 2.6 A length.

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2%~ diffcrcncc in chemicnt shift between hydrogen bonded protons and deutcrons has been cxzmincd bodr tlworetitally nnd cxpcrimcntaliy. it is shown that valuable information about the hydrogen bond poteM can bc cxtmcted from this isotope effect on chcmicd rhifts.