Quantum-chemical examination of the factors rule in terms of simplest cluster calculation approaches |
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| Authors: | G V Tsitsishvili D V Khuroshvili G M Zhidomirov and A G Pelmenschikov |
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| Institution: | (1) Institute of Physical and Organic Chemistry, Tbilisi, USSR;(2) Institute of Catalysis, Novosibirsk, USSR |
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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.
          CNDO/BW          .    ()       , OH .
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