Ab initio quantum mechanical modeling of infrared vibrational frequencies of the OH group in dioctahedral phyllosilicates. Part II: Main physical factors governing the OH vibrations

摘要

The physical factors responsible for the variability observed in OH infrared (IR) fundamentals in dioctahedral phyllosilicates, due to octahedral substitution of Al3+ by Mg2+, Fe2+, and Fe3+, are discussed here. The data analyzed consist of experimental frequencies as well as frequencies modeled using Density Functional Theory (DFT) calculations.