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We have performed B3LYP-DFT calculations in GAUSSIAN 98 treating the NH4+ ion as an isolated molecule. From the vibrational analysis, based on the isotropic harmonic oscillator model, we have calculated σp(H) equal to ca. 5.9 Å-1, which is a value slightly higher than measured, 5 Å-1. The use of spherically averaged multivariate Gaussian momentum distribution [see, e.g, C. Andreani, E. Degiorgi, R. Senesi, F. Cilloco, D. Colognesi, J. Mayers, M. Nordone, and E. Pace, J. Chem. Phys. 114, 387 2001, would be in general a more appropriate choice. Further work on this matter is in progress
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-1. The use of spherically averaged multivariate Gaussian momentum distribution [see, e.g., C. Andreani, E. Degiorgi, R. Senesi, F. Cilloco, D. Colognesi, J. Mayers, M. Nordone, and E. Pace, J. Chem. Phys. 114, 387 (2001)] would be in general a more appropriate choice. Further work on this matter is in progress.
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