MNDO calculations on hydrogen bonds. Modified function for core-core repulsionстатья
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Дата последнего поиска статьи во внешних источниках: 7 октября 2021 г.
Аннотация:The MNDO method has been modified to calculate the properties of the structures involving hydrogen bonds XH—Y, X, Y = N, O and F. A new method (referred to as MNDO/H) has been tested by calculation of a wide range of molecular systems with weak and strong (ionic) hydrogen bonds. The results obtained are in good agreement with the experimental data. In the cases where direct comparisons are possible, the MNDO/H method seems to give more accurate values of hydrogen bond energy than the ab initio method using STO-4-31G basis set.