钋化物团簇CunPom（n，m=1，2）赝势从头算研究

用MP2方法确定了重金属钋化物团簇CunPom（n，m=1，2）各种稳定异构体。使用相对论和非相对论赝势，在MP2和CCSD（T）理论水平上详细研究了铜一铜、铜一钋相互作用、电子相关和相对论效应对团簇CunPom（n，m=1，2）的几何构型和稳定性的影响。结果显示，电子相关效应表现为铜一铜、铜一钋之间的相互吸引力和钋一钋之间的微弱的排斥力。电子相关和相对论效应使钋化物团簇CunPom（n，m=1，2）的Cu—Cu键长和Cu—Po键长缩短、使Po-Po变长；提高振动频率、降低能量，使团簇结构变得较为刚性和紧凑；使团簇更加稳定。

An Ab Initio Pseudopotential Study of Polonium Clusters CunPom (n, m=1, 2)

All stable isomers of the heavy metal polonium clusters CunPom（n,m=1,2） are determined through MP2 method. The aspect 9f copper - copper interaction, copper - polonium interaction, the electron correla- tion and relativistic effects on geometry and stability are investigated at MP2 and CCSD（T） theoretical levels. The results show that the electron correlation in this types of cluster can be expressed as copper - copper at- traction, copper- polonium attraction, and week polonium polonium repulsion. Both electron correlation and relativistic effects shorten the Cu - Cu and Cu - Po bonds, lengthen the Po - Po bond, increase vibrational frequencies, decrease energy, and make the clusters more compact and more stable