引用本文:
马忠新, 戴树珊. 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[J]. 物理化学学报,
1989, 5(05): 551-557.
doi:
10.3866/PKU.WHXB19890509
Citation: Ma Zhongxin, Dai Shushan*.
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
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
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。
English
Ab initio STUDY OF COMPOUNDS CONTAINING MERCURY USING RELATIVISTIC PSEUDOPOTENTIALS——The Electronic Structures of HgX2 (X=Cl, Br, Ⅰ)
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.
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