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Citation: Ma Zhongxin, Dai Shushan*.

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

[J]. Acta Physico-Chimica Sinica, ;1989, 5(05): 551-557. doi: 10.3866/PKU.WHXB19890509 shu

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

1.
Department of Chemistry; Yunnan University; Kunming

Received Date: 8 March 1988
Available Online: 15 October 1989

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

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通讯作者: 陈斌, bchen63@163.com

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