Ground States of Molecules. Part XLII. Vibrational Frequencies of Isotopically Substituted Molecules Calculated Using MINDO/3 Force Constants.

摘要

The MINDO/3 method is used to calculate vibrational frequencies for ethylene, water and methylamine and their isotopic derivatives. The calculated H2, C13, N15, and O18 vibrational shifts are in good agreement with the observed values, which suggests the method can be applied with confidence to the calculation of equilibrium and kinetic isotope effects in chemical reactions. (Author)