Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Ab initio SCF Calculations of Potential Energy Surfaces for the Proton Transfer in a Formamide Dimer

  • Kong, Young-Shik (Institute of Basic Science, Chonbuk National University) ;
  • Jhon, Mu-Shik (Department of Chemistry and Center for Molecular Science, Korea Advanced Institute of Science and Technology)
  • Published : 1991.02.20
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Abstract

Potential energy surfaces for the proton transfer in a formamide dimer have been obtained by ab initio SCF calculations with STO-3G, 3-21G, and 4-31G basis sets and several features have been discussed. Energy minima for a formamide dimer and its tautomer are varied with basis sets. But the general features of the potential energy surfaces are similar among them.

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References

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Cited by

  1. Development of an intermolecular potential function for interactions in formamide clusters based on ab initio calculations vol.110, pp.14, 1991, https://doi.org/10.1063/1.478582