物理化学学报 >> 1989, Vol. 5 >> Issue (05): 551-557.doi: 10.3866/PKU.WHXB19890509

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含Hg化合物的相对论赝势从头计算研究——HgX2(X=Cl,Br,I)的电子结构

马忠新; 戴树珊   

  1. 云南大学化学系，昆明
  • 收稿日期:1988-03-08 修回日期:1988-09-19 发布日期:1989-10-15
  • 通讯作者:

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
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摘要： 本文应用相对论赝势从头计算方法, 在不同基组水平上, 系统地研究了卤化汞(HgX_2, X=Cl,Br,I)系列的电子结构。表明除Hg的6s主要参与成键外, 5dz~2也起了重要的作用。并且随卤素原子序的增加, π成键作用也增强。同时还应用单电子自旋-轨道耦合方法, 研究了旋-轨耦合效应的影响, 指定了该系列化合物的光电子能谱。

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.