Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (5): 781.

• Articles • Previous Articles     Next Articles

Molecular Electronegativity in Density Functional Theory(Ⅳ)──Direct Calculations or Charges Distribution and Total Energy in a Macrocvclic Molecule

WANG Lu-Hong, SHEN Er-Zhong, YANG Zhong-Zhi   

  1. Institute of Theoretical Chemistry and National Key Laboratory of Computational Theory Chemistry, jilin University, Changchun 130023
  • Received:1995-05-29 Online:1996-05-24 Published:1996-05-24

Abstract: On the basis of electronegativity expressed in density functional theory and electronegativity equalization principle,the Modified Electronegativity Method(MEEM) has been developed,which allows the direct computations of the atomic charges and total energies in various molecules.As application,the three macrocyclic molecules 18-crown-6,24-crown-8 and 24-cryptand are calculated and quite good results of atomic charges and total energies are obtained as compared with those from the ab initio STO-3G SCFcalculations.

Key words: Density functional theory, Electronegativity, Total energy of a molecule, Charge distribution, Macrocyclic molecule

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