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- W1994405313 abstract "Abstract Using the ab initio MO-LCAO-SCF-CISD method with a 6-31G** basis we calculated, for 30 different N⋯N distances, the NH potentials of an [H 2 NH⋯NH 2 ] − model complex containing a linear NH⋯N H-bond. Based on these potentials we quantized the NH stretching vibration by the semiclassical Planck-Sommerfield phase integral method. Anomalous vibrational spectroscopic behaviour—such as H-bond energies, NH frequencies, anharmonicity, the relation between frequencies and H-bond energies (Badger-Bauer rule), the correlation between NH distances and the N⋯N distances and the NH/ND isotope ratios of the fundamental NH and ND stretching vibration—could be established theoretically over the whole N⋯N distance region, and the proton-transfer mechanism is discussed from the classical point of view. The results are similar to the OH⋯O properties and demonstrate that spectroscopic anomalies of strong H-bonds are not necessarily based on tunnel effects. The success of these results demonstrates, in addition, the usefulness of calculating quantized levels easily from known potentials using the phase integral, without needing knowledge of methods of solving the Schrodinger equation." @default.
- W1994405313 created "2016-06-24" @default.
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- W1994405313 date "1992-07-01" @default.
- W1994405313 modified "2023-09-27" @default.
- W1994405313 title "Semiclassical model calculations of NH⋯N H-bonds" @default.
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- W1994405313 doi "https://doi.org/10.1016/0022-2860(92)85031-b" @default.
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