Structure and dynamics of conformationally non-rigid molecules in excited electronic states: Ab initio calculations of the R2CO (R=H, F, Cl)статья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Potential energy surfaces of electonically excited H2CO (S1, T1), F2CO (S1), and Cl2CO (S1) molecules are investigated by means of multiconfigurational ab initio approaches. The theoretical estimations of inversion barrier heights calculated by different ab initio method and the relative energies of inversion vibrational levels are compared to the experimental data.