Scaling of quantum-mechanical molecular force fieldsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Comparative analysis of various methods of empirical scaling of quantum-mechanical harmonic molecular force fields has been performed. The efficiency of using each particular scaling technique was Shown to depend on the theoretical level of the quantum-mechanical calculation. The Pulay method of scaling (congruent transformation of the force constant matrix) is applicable in the case where the relative accuracies of determination of diagonal and off-diagonal quantum-mechanical force constants are approximately equal. This requirement is satisfied for a quantum-mechanical force field determined close to,the Hartree-Fock limit. This makes it possible to carry out its correction with maximum retention of the peculiarities inherent in the molecule under investigation.