Abstract
Comparative calculations of the absolute intensities of bands in IR spectra were performed by the Hartree–Fock (ab initio) and density-functional methods for molecules containing different heteroatoms most cases, close coincidence between the curves calculated by these two methods is found, but there are also some unexpected disagreements in the results.
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Gribov, L.A., Alekseev, E.V. Calculations of the IR Intensities of Absorption Bands by the Hartree–Fock (ab initio) and Density-Functional Methods. Journal of Applied Spectroscopy 70, 327–330 (2003). https://doi.org/10.1023/A:1025197601281
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DOI: https://doi.org/10.1023/A:1025197601281