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84962467191
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note
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Note. The total spectrum means the Fourier transform of the velocity autocorrelation function of the coordinates of the atomic nuclei. The locations of the peaks correlate with the infrared and Raman spectra although no Information on the spectroscopic intensities is acquired.
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84962372513
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note
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Note. We analyzed the type of vibration by projecting the atomic motion onto, e.g., the Al-O bond, O-Al-O angle, etc. and compared the resulting intensity with the total spectrum obtained by Fourier transforming the velocity autocorrelation function over all atoms. This simple analysis reveals that several modes, especially at the low frequency end, are strongly coupled (stretching modes are not pure stretch, etc.), just as in the case of the static calculations (G98) employing the harmonic approximation. The analysis, however, localizes some modes and is therefore useful in assigning the spectrum. The symmetric and asymmetric Al-O stretching modes were assigned by Fourier transforming the sum of all bonds (symmetric) and all permutations of the bond velocities with 180° phase angle (asymmetric) as a funtion of simulation time.
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84962467202
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note
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Note. The plots have not been normalized with respect to the volume of the angle-distance element. Were it so, the probability density would be the highest with a linear hydrogen bond decreasing rapidly with decreasing angle.
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42
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0000301294
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84962433940
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note
-
+(aq) by 63 kJ/mol, which suggests that partial inclusion of the first solvation shell does not alter the order of preference.
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