Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (10): 960-965. Previous Articles     Next Articles

Original Articles

含有金属-金属键的双核原子簇离子体系[Mo~2Sn]^2-(n=6~9)的电子结构与电子光谱

李志儒;王晓朋;孙家钟   

  1. 吉林大学化学系
  • 发布日期:1993-10-15

Electronic structure and electronic spectra of the dinuclear cluster anions, [Mo~2Sn]^2-(n=6~9) with metal-metal bond

LI ZHIRU;WANG XIAOPENG;SUN JIAZHONG   

  • Published:1993-10-15

The electronic structure and electronic spectra of [Mo2Sn]2-(n = 6-9) with Mo-Mo single bond are studied by SCF-CI. The changes of Mo-Mo bond order and atomic charges with n increasing are discussed. The unusual sequence of d-d interactions in the cluster anions and the nature of some bonds (Mo-Mo, Mo-S't) are analyzed. The calculated values of wave no. and transition intensity of the spectra correspond with the experimental results. The bands are assigned and the properties of their charge transfer are discussed. Some transitions are interesting, for instance, the transition between bonding orbitals, sx2-y2 ?pxy.

Key words: ELECTRONIC STRUCTURE, ELECTRON TRANSITION, METALLIC BONDS, CHARGE TRANSFER, ELECTRONIC SPECTROSCOPY

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