Accuracy in Calculating the Intensities of the Absorption Bands in IR Spectra by Direct Quantum-Chemical Methods

Abstract

To obtain information on the accuracy of quantum-chemical computations of the integral intensities of the absorption bands in IR spectra, calculations were performed by the density functional and ab initio methods for a number of polyatomic molecules that include the atoms of halogens, sulfur, phosphorus, etc. The results are compared with quantitative experimental data. A sufficient scatter in the calculated and experimental values has been found, but statistical processing of the results by the bootstrap method has revealed a regular deviation that can be partially compensated for by the coordinate scaling method.