Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (11): 978-985.doi: 10.3866/PKU.WHXB19941104

• ARTICLE • Previous Articles     Next Articles

Study on Electronic Structure and d-d Excited Energies of Cr3+ Complexes

Liu Han-Xing, Li Bo-Fu, Sun Jia-Zhong   

  1. Advanced Materials Research Institute,Wuhan University of Technology,Wuhan 430070|Institute of Theoretical Chemistry,Jilin University,Changchun 130023
  • Received:1993-09-28 Revised:1994-01-10 Published:1994-11-15
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Abstract:

A new way is developed for calculating the d-d excited energies by resolving many-electron Schrodinger equation based on MS-Xα method with overlapping atomic sphere and irreducible tensor method. As its applications, the d-d excited energies of Cr3+ complexes are calculated, and the root-mean-square devitation between calculated and experimental results are about 1.5kcm-1. The influence of overlapping term in MSXα equation on the electronic structure and d-d excited spectra of Cr3+ complexes are discussed.

Key words: MS-Xα, Irreducible tensor method, Transition-metal complex, d-d Transition energy