Evaluating the Possibilities of Correcting the Valence–Force Fields Obtained by Quantum–Chemical Methods in Relation to a Nitromethane Molecule |
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| Authors: | D V Levchenkov V A Shlyapochnikov |
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| Institution: | (1) N. D. Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, 47 Lenin Ave., Moscow, 117913, Russia |
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| Abstract: | Using a specific numerical example, we consider and discuss a problem of correction of quantum–chemical force fields because of the ambiguous selection of the systems of scaling factors. Additional conditions are suggested that make it possible to narrow noticeably the regions of solutions of the inverse vibrational problem. |
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| Keywords: | quantum chemistry force field spectrum scaling factor nitromethane |
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