Comparison of the results of ab initio analysis and inverse vibrational problem solution for glyoxalстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The vibration frequencies and their assignments for glyoxal conformers obtained by solving the direct vibrational problem with a scaled ab initio force field in an MP2/6-31G*//MP2-6-31G* approximation are compared with the results of inverse vibrational problem solution using the so-called Badger model of force field as an initial approximation. The latter approach is inapplicable to polyatomic molecules.