Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (3): 379.

• Articles • Previous Articles     Next Articles

Program Design for Electron Structure Calculation of Octahedral Transition Metal Complexes

LI Xue-kui1, SHEN Yi-min2, LI Bo-fu3, SUN Jia-zhong3   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. Center of Analysis and Measurement, Fudan University, Shanghai;
    3. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1991-04-01 Online:1992-03-24 Published:1992-03-24

Abstract: A program for calculating electronic structures of octahedral transition metal complexes has been designed.It contains calculations of Hamiltonian matrix elements and some molecular parametres.

Key words: Program design, d-d Transition, Octahedral transition metal complex

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