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,并指定了该系列化合物的光电子能谱。
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1989年第5期551-557,共7页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
