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A method for simulation of photochemical processes and calculation of quantum yields of reactions

  作者 Baranov, V. I.; Gribov, L. A.; Dridger, V. E.; Iskhakov, M. Kh.; Mikhailov, I. V.  
  选自 期刊  HIGH ENERGY CHEMISTRY;  卷期  2009年43-5;  页码  362-369  
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[摘要]The possibility of construction of a semiempirical method for simulation of photochemical processes and calculation of quantum yields of reactions has been studied. The practicability of the approach was demonstrated for the o-xylene -> m-xylene, m-xylene -> p-xylene, m-xylene -> o-xylene, and o-diethylbenzene -> m-diethylbenzene photoisomerization reactions as an example. The calculated quantum yields of the reactions are in qualitative agreement with experimental data.

 
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