Ab initio STUDY OF COMPOUNDS CONTAINING MERCURY USING RELATIVISTIC PSEUDOPOTENTIALS——The Electronic Structures of HgX2 (X=Cl, Br, Ⅰ)
Acta Phys. -Chim. Sin. ›› 1989, Vol. 5 ›› Issue (05): 551-557.doi: 10.3866/PKU.WHXB19890509
• ARTICLE •
Ma Zhongxin; Dai Shushan*
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.
Ma Zhongxin; Dai Shushan*.
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