• Title of article

    How reliable is the Lippincott-Schroeder potential for the OH…N hydrogen bonded fragment in the gas phase?

  • Author/Authors

    Vener، نويسنده , , M.V.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1995
  • Pages
    4
  • From page
    89
  • To page
    92
  • Abstract
    Ab initio calculations at the MP2 level of theory, with a 6–31 G basis set which includes polarization functions on the atoms involved in the H bond, are performed on the hydrogen-bonded phenol-NH3 complex. The equilibrium O…N distance (Re) is equal to 2.837 Å. The potential profile along the proton coordinate at a fixed O…N distance V(r, Re) only one minimum. Its shape is verified by calculation of the OH stretch frequency. The Lippincott-Schroeder potential is able to reproduce the shape of the V(r, Re) function for systems with an OH…N fragment in the gas phase only if some its parameters are calibrated to fit high-level ab initio data.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1995
  • Journal title
    Chemical Physics Letters
  • Record number

    1774880