Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (12): 1229.

• Articles • Previous Articles     Next Articles

Unitary Group Calculus and Programing for Strong Ligand Field

Dou Yusheng, Wen Zhenyi, Liu Zhaomeng, Wang Yubin, Zhang Di   

  1. Department of Chemistry, Institute of Modern Physics, Northwest University, Xi' an
  • Received:1988-04-27 Online:1989-12-24 Published:1989-12-24

Abstract: Aunitary group treatment for the strong-field model is discussed in this paper.All the formulas necessary for calculation of an octahedral symmetry field are geven and programed in IBM PC/ XT.The program has low storage requirement and reasonable speed.Energy parameters and eigen-functions obtained by fitting spectroscopy experiments are satisfactory, which will be used to calculate magnetic and other properties of complex compounds.

Key words: Ligand field calculation, Unitary group method, Microcomputer program

TrendMD: