Potential energy distributions and normal coordinates of methyl, methyl-d 3 and partially deuterated methyl chloride, bromide and iodide

Abstract

The potential energy distributions and normal coordinates ( L −1 matrices) for twelve methyl halides, CH 3X, CH 2DX, CD 2HX and CD 3X (X = Cl, Br, I) have been calculated from known structural data. General harmonic force fields for methyl chloride, bromide and iodide previously determined from the most complete available isotopic frequency, Coriolis and centrifugal distortion data were used. The vibrational modes of these molecules are compared and discussed.