Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Studies on the Potential Energy Profiles for Proton Transfer Reaction in Formamide Dimer

  • Young Shik Kong (Institute of Basic Science, Chonbuk National University) ;
  • Mu Shik Jhon (Department of Chemistry, Korea Advanced Institute of Science and Technonogy)
  • Published : 1989.12.20
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Abstract

Theoretical studies on the proton transfer reaction in a formamide dimer have been done by Ab initio SCF calculation. In this study, we have shown several effects on the potential energy profile of the proton transfer in a formamide dimer, such as the effect of a basis set, the effect of a geometry optimization, and the effect of a distance between proton-donor and proton-acceptor.

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References

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