• Title of article

    Scaling ionic partition scheme for estimate of electron correlation energy of AB polar covalent molecules

  • Author/Authors

    Zhuo، نويسنده , , Shuping and Si، نويسنده , , Weijiang and Wei، نويسنده , , Jichong and Ju، نويسنده , , Guanzhi Ju، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2004
  • Pages
    6
  • From page
    49
  • To page
    54
  • Abstract
    Based on the calculation of pair correlation energy contributions of FX (X=OH, NH2, CH3) systems and the comparison of three partition schemes, the total correlation energies of these AB type covalent molecules have been approximated using the simple scaling ionic partition scheme. Incorporating our early works on strong ionic compounds MA and A2 symmetric molecules, the general formula is summarized to estimate the total correlation energy for different kinds of chemical bonding systems. Comparison of the ratio of scaling coefficients for MA compounds, AB type and A2 symmetric molecules shows that the ratio depends on the ionic property of the system.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2004
  • Journal title
    Chemical Physics Letters
  • Record number

    1783220