Vibrations and reorientations of H O molecules and NO - anions in [Ca (H O) ] (NO) studied by incoherent inelastic neutron scattering, Raman light scattering, and infrared absorption spectroscopy
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 131, Issue: 9, Page: 094506
2009
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Article Description
The vibrational and reorientational motions of H O ligands and NO- anions were investigated by Fourier transform middle-infrared Raman scattering (RS) spectroscopy and phonon density of states, calculated from incoherent inelastic neutron scattering, in the high- and low-temperature phases of [Ca (H O)] (NO) . The theoretical IR and RS spectra were also calculated by means of the quantum chemistry method using density functional theory with PBE1PBE functional at 6-311++G(2d,2p) basis set level. The temperature dependences of the full width at half maximum values of ν (H O) bands in both the infrared absorption and the RS spectroscopy suggest that the observed phase transitions (at T and T) are not connected with a drastic change in the speed of H O reorientational motions. However, similar Raman ν (NO) band shape measurements as a function of temperature revealed the existence of a fast NO reorientation in phase I, which is abruptly slowed at the phase transition at T. Activation energy values for the reorientational motions of H O ligands and NO anions were calculated. © 2009 American Institute of Physics.
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AIP Publishing
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