Normal coordinate analysis of malononitriles: III. The valence force field of malononitrile and its deuterated derivatives |
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| Authors: | BJ van der Veken HO Desseyn |
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| Institution: | Laboratorium coor Anorganische Scheikunde, R.U.C.A., Groenenborgerlaan 171, 2020 AntwerpenBelgium |
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| Abstract: | The procedure of Becher and Mattes 1] has been applied to the calculation of the valence force field for malononitrile H2C(CN)2 and its deuterated derivatives, HDC(CN)2 and D2C(CN)2. The results have been localized in the space of the real solutions of the inverse vibrational eigenvalue problem. The convergence of the method has been demonstrated. The average deviation between observed and calculated frequencies on isotopic substitution is less than 1 %. |
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