Size dependent properties of Hgn clusters
Size dependent properties of Hgn clusters
复制标题
Hgn 团簇的尺寸相关特性
DOI：
10.1080/002689797170923
复制
发表时间：
1997
影响因子：
1.7
通讯作者：
H. Flad
中科院分区：
文献类型：
--
作者：
M. Dolg;H. Flad
使用相对论能量一致赝势的组合，辅以核心极化势和高度相关的价波函数，研究了小 Hg n (n= 3,4,5,6,8,13,15)团簇的电离势、电子亲和能和内聚能的尺寸依赖性。为了确保电子关联的尺寸广泛处理，进行了耦合簇和量子蒙特卡罗计算，并且在两种方法获得的结果之间观察到了良好的一致性。实验观察到的这些特性相对于簇尺寸增加的系统趋势得到了很好的再现。
The size dependence of ionization potentials, electron affinities and cohesive energies of small Hg n (n= 3,4,5,6,8,13, 15) clusters has been studied using a combination of relativistic energy-consistent pseudopotentials supplemented by core-polarization potentials and highly correlated valence wavefunctions. In order to ensure a size extensive treatment of electron correlation, coupled-cluster and quantum Monte Carlo calculations have been performed, and excellent agreement observed between the results obtained with the two methods. The experimentally observed systematic trends of these properties with respect to increasing cluster size are reproduced well.