• Title of article

    How many intramolecular hydrogen bonds does the oxalic acid dimer have?

  • Author/Authors

    Blair، نويسنده , , Shamus A. and Thakkar، نويسنده , , Ajit J.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2010
  • Pages
    5
  • From page
    198
  • To page
    202
  • Abstract
    Second-order Møller–Plesset (MP2) calculations are used to locate 69 unique minima on the potential energy surface of the oxalic acid dimer. Additional MP2 calculations, with and without scaling of the spin components of the correlation energy, are performed for 24 selected minima using larger basis sets. The global minimum is a dimer in which one of the monomers is not in its lowest-energy rotameric form. The dimer has two intermolecular and three intramolecular hydrogen bonds.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2010
  • Journal title
    Chemical Physics Letters
  • Record number

    1929695