Ab initio CALCULATION OF BAND ABSOLUTE INTENSITIES IN IR SPECTRA

作者：Pavlyuchko A I; Vasilyev E V; Gribov L A^*

来源：Journal of Applied Spectroscopy, 2012, 78(6): 782-786.

• halogenated organic compounds
• IR spectrum
• absolute intensities
• quantum-chemical calculation

Ab initio calculations in a harmonic approximation of absorption band absolute intensities in infrared spectra were carried out for 3 hydrocarbons and 14 halogenated hydrocarbons. The calculated data were compared with experimental values of the absolute absorption intensities. It is shown that a Hartree-Fock calculation method overestimates significantly (by an average of 66%) the integrated absolute intensities of the fundamental bands in the region 575-4000 cm(-1). The deviation is reduced to 32% in the case of the MP2 method of accounting for electron correlations. Most of the overestimation occurs for bands corresponding to vibrations involving halogen atoms.

• 出版日期2012-1