Abstract
AbstractDensity functional theory calculations at different levels of theory were performed on the molecules of the series CF3SX (X = H, F, Cl, Br, I) in order to obtain their optimized geometric parameters and conformations, the wavenumbers corresponding to the normal modes of vibrations and the associated force constants. The obtained force fields were transformed to local symmetry coordinates and scaled to reproduce the experimental wavenumbers.
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More From: Zeitschrift für anorganische und allgemeine Chemie
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