An application of the DFT-based scaled quantum mechanical force field method to a weakly bonded system: N2O4статья
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Дата последнего поиска статьи во внешних источниках: 14 февраля 2019 г.
Аннотация:The adequacy of the density functional derived scaled quantum mechanical force field method of Rauhut and Pulay has been tested for a weakly bound dimer, N2O4. The Becke3-Lee-Yang-Parr/6-31G* harmonic force field has been scaled with the transferable scale factors of Rauhut and Pulay (developed originally for ’common’ organic compounds without any reference to the N-O bond) resulting in 20.7 and 38 cm-1 for the mean and the maximal individual deviations, respectively, as compared with experimental spectra. Consequently, the force field method of Rauhut and Pulay may give reliable results for non-common compounds as well.