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Quantum-chemical examination of the factors rule in terms of simplest cluster calculation approaches

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Abstract

CNDO/BW examination of the factors rule in terms of the cluster approach has revealed its validity not only for the adsorption energy and the frequency shift of the stretching vibrations in the formation of hydrogen bonds but also for the variations of the hydrogen atom charge and the OH bond length.

Abstract

В рамках метода CNDO/BW проверена выполнимость правила факт оров в кластерном подходе. Сделан вывод о справедливости этого правила (факторов) не только для энергии адсорбции и сдвига частот валентн ых колебаний при образовании водородных связей, но и для изменений за ряда на атоме водорода и длины OH связи.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Tbilisi, USSR

    G. V. Tsitsishvili & D. V. Khuroshvili

  2. Institute of Catalysis, Novosibirsk, USSR

    G. M. Zhidomirov & A. G. Pelmenschikov

Authors
  1. G. V. Tsitsishvili
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  2. D. V. Khuroshvili
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  3. G. M. Zhidomirov
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  4. A. G. Pelmenschikov
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Tsitsishvili, G.V., Khuroshvili, D.V., Zhidomirov, G.M. et al. Quantum-chemical examination of the factors rule in terms of simplest cluster calculation approaches. React Kinet Catal Lett 25, 83–86 (1984). https://doi.org/10.1007/BF02076545

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  • DOI: https://doi.org/10.1007/BF02076545

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