Dynamics of Molecules and Clusters Studied by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density-Functional-Theory Calculations.

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  • Nakata Munetaka
    Graduate School of BASE (Bio-Applications and Systems Engineering), Tokyo University of Agriculture and Technology

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This article presents an account of applications of low-temperature matrix-isolation (MI) infrared spectroscopy combined with density-functional-theory (DFT) calculations to studies of dynamics of molecules and clusters. The MI technique using a conventional Fourier transform infrared (FTIR) spectrophotometer can measure infrared spectra of less stable isomers, clusters produced by photolysis or supersonic-jet expansion, electronically excited species, and unstable radicals. The observed wavenumbers are compared with the calculated values obtained by the DFT calculation and are used for accurate identification of the structures, including conformations around some rotational axes. Thus photoreaction mechanisms of molecules and clusters are elucidated.

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