TY - JOUR
T1 - Vibrational dynamics in short, strong symmetric hydrogen bonds
T2 - General considerations and two examples
AU - Hudson, Bruce S.
AU - Verdal, Nina
N1 - Funding Information:
This work was supported by NSF Grant CHE-0240104. We thank Dr. Damian G. Allis for performing the DMol 3 calculation for H 5 O 2 ClO 4 . We thank the ISIS facility of the Rutherford Appleton Laboratory, Chilton, UK for neutron beam time on the TOSCA spectrometer.
PY - 2006/11/27
Y1 - 2006/11/27
N2 - The general properties of the special kind of bond known as a short strong hydrogen bond are discussed, with emphasis on those which are symmetric. The focus is placed on the general properties of the motion of the central proton in such XHX bonds and on the interpretation of inelastic neutron spectra observed for the two specific cases of NaH(D3CCOO)2 and the aquonium cation, [H2O-H-OH2]+, of perchloric acid dihydrate. The difficult issue of spectral assignment in this case of high anharmonicity and strong factor group splitting is discussed.
AB - The general properties of the special kind of bond known as a short strong hydrogen bond are discussed, with emphasis on those which are symmetric. The focus is placed on the general properties of the motion of the central proton in such XHX bonds and on the interpretation of inelastic neutron spectra observed for the two specific cases of NaH(D3CCOO)2 and the aquonium cation, [H2O-H-OH2]+, of perchloric acid dihydrate. The difficult issue of spectral assignment in this case of high anharmonicity and strong factor group splitting is discussed.
KW - Hydrogen bonds
KW - Inelastic neutron scattering
KW - Periodic DFT
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U2 - 10.1016/j.physb.2006.05.191
DO - 10.1016/j.physb.2006.05.191
M3 - Article
AN - SCOPUS:33751344772
SN - 0921-4526
VL - 385-386 I
SP - 212
EP - 215
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
ER -