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1989 (1)
1Author    Peder Svensson, Nils-Äke Bergman, Per AhlbergRequires cookie*
 Title    Is A Theoretical Study using the Ab Initio STO -3G Potential Energy Surface  
 Abstract    o to p e E ffe c ts a n d C o n c e rte d T w o -H y d ro n -T r a n s f e r b e tw e e n F o rm a m id in e M o le c u le s Dedicated to Professor Jacob Bigeleisen on the occasion of his 70 th birthday With the intention to assist mechanistic studies of two-hydron-transfer reactions using lH/2H isotope effects we have carried out theoretical studies of the two-hydron-transfer reaction between formamidine molecules. The ab initio STO-3G potential energy surface has been calculated and all stationary points characterized by their force constant matrices. With this basis set the two hydrons are transferred concertedly and synchronously. The transition state (TS) has D2h symmetry. 'H/2H isotope effects were calculated using the Bebovib-IV program. Our results deviated from predictions made from common simple vibrational models. The isotope effects are dominated by the zero-point-energy contribution. The effect due to the stretching vibrations of the initial state is to a small extent counteracted by stretching of the TS. The bending vibrations appear to play a dominant role in reducing the magnitude of the isotope effect for the two-hydron-transfer reaction to a value expected for a one-hydron-transfer reaction. 
  Reference    Z. Naturforsch. 44a, 473—479 (1989); received May 18 1989 
  Published    1989 
  Keywords    Two-hydron-transfer, Formamidine, Ab initio, STO-3G, Isotope effects 
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 TEI-XML for    default:Reihe_A/44/ZNA-1989-44a-0473.pdf 
 Identifier    ZNA-1989-44a-0473 
 Volume    44