Abstract

The density-functional method [B3LYP/6-31++G(d,p)] is used to calculate molecular associates with various enthalpies of formation: HF…HF, H2O…HF, and (CH₃)₂NCHO…HF. An analysis is carried out of the computed dipole moments of the O(F)…HF bridges and of their derivatives with respect to the coordinates of the covalent and hydrogen bonds, making it possible to substantially simplify the expressions for the intensities of the valence and translational vibrations of B…HF complexes. Based on these results, a method is proposed for solving the inverse electrooptic spectral problem for heterodimers containing HF molecules.

Comparison of the frequencies of NH₃, CO₂, H₂O, N₂O, CO, and CH₄ as infrared calibration standards

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New Variable Thickness Infrared Cell and the Infrared Spectra of HF, DF, H₂O, and D₂O†

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Intracavity absorption spectroscopy of HCl isotopes, H₂O, CH₄, C₂H₄, and C₂H₆ in the 3.1–3.4 µm spectral range using a Cr:CdSe laser

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