With the use of density functional theory(B3LYP) method,and based on 6-31G(d) and SDD,the molecular structure of hydrargyrumcomplex with dithiocarbamate was studied,withtwo geometrical i-somerizations obtained.

• 采用密度泛函理论(B3LYP)方法；在SDD和6-31G(d)混合基组水平上；对二硫代氨基甲酸汞配合物Hg2(S2CNR2)4进行了从头计算研究；计算出了两种几何异构体.