Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (9): 1253.

• Articles • Previous Articles     Next Articles

A Transitlon State Calculation Method with Electronic Correlation

HE Li-Ming1, NI Min1, JIN Qian-Yuan1, LIU Hong-Lin2   

  1. 1. Department of Physics, East China University of Chemical Technology, Shanghai, 200237;
    2. Shanghai Institute of Metallurgy, Academia Sinica
  • Received:1991-09-30 Online:1992-09-24 Published:1992-09-24

Abstract: A new transition-state calculation method based on the X.theory is presented,which includes the correlation effect with electronic self-interaction correction.Ionization potentials of atoms were calculated.The numerical results from the calculations indicate that correlation energy has a great influence on the ionization potential and the values of which are from-0.41 eVto 0.94 eV,The calculated results combmig the correlation effect are quite good.This new scheme has the advantage of simplicity and reasonableness,and can be applied to molecular calculation.

Key words: Correlation energy, Self-interation, Transition-state, lonization potential

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