Acta Phys. -Chim. Sin. ›› 1989, Vol. 5 ›› Issue (05): 551-557.doi: 10.3866/PKU.WHXB19890509

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Ab initio STUDY OF COMPOUNDS CONTAINING MERCURY USING RELATIVISTIC PSEUDOPOTENTIALS——The Electronic Structures of HgX2 (X=Cl, Br, Ⅰ)

Ma Zhongxin; Dai Shushan*   

  1. Department of Chemistry; Yunnan University; Kunming
  • Received:1988-03-08 Revised:1988-09-19 Published:1989-10-15
  • Contact: Dai Shushan

Abstract: The effective core poteutials (ECP′s) are used for studying the electronic structures of mercury halides (HgX_2,X=Cl, Br, I). For Hg and I, potentials including relativistic effects are employed. It is found that the interaetion of 5d_z2-6s hybrid orbital of mercury with p_z of halogen dominates the mereury-halogen bonding. On the bases of one-electron operator approximation, spin-orbit coupling is introduced and the results are compared with the corresponding experimental photoelectron spectra.