Abstract
Abstract A normal co-ordinate analysis of the vibrational spectra of the (CH3)3C-C = C-H, - D, -Cl, -Br and -J compounds has been carried out, and force constants of three slightly different simplified valence force fields have been obtained. Both the iteration procedure described in the preceding paper, and a well-known least-squares technique were used in the computations. The first method proved successful for all species and all force fields. The least-squares method yielded converging results in the case of tertiary butyl acetylene, when the two isotopic frequency sets were refined simultaneously and when a sufficient amount of constraint was introduced into the force field. The force constants belonging to the same force field as obtained by the two independent methods are in good agreement. The valence constants of the acetylenic chain seem to reveal some expected distinctions in the bond properties of the pure acetylene and the halogenated compounds.
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