Hartree-Fock和LDA中金属簇合物fission的比较研究
Comparative study of metal cluster fission in Hartree-Fock and LDA
摘要：
利用开壳双中心形变Jelves-Hartree-Fock模型和局域密度近似研究了双电荷金属团簇的裂变。本文给出了与下列过程Na_{10} ^{2+} --> Na_{7} ^{+} + Na_{3} ^{+}，Na_{18} ^{2+} --> Na_{15} ^{+} + Na_{3} ^{+}和Na_{18} ^{2+} --> 2 Na_{9} ^{+}有关的对称和非对称通道的电子结构和裂变势垒的计算结果。分析了精确交换效应和多体关联效应在金属团簇裂变中的作用。结果表明，多电子关联效应对裂变势垒高度的影响在裂变点附近或裂变点以外更为显著。在裂变过程中的集群变形效应的重要性阐明与使用的双曲球形状参数化允许一个独立的变化的变形在父和子集群。
英文摘要：
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the symmetric and asymmetric channels associated with the following processes Na_{10}^{2+} --> Na_{7}^{+} + Na_{3}^{+}, Na_{18}^{2+} --> Na_{15}^{+} + Na_{3}^{+} and Na_{18}^{2+} --> 2 Na_{9}^{+} are presented. The role of the exact exchange and many-body correlation effects in metal clusters fission is analysed. It is demonstrated that the influence of many-electron correlation effects on the height of the fission barrier is more profound if the barrier arises nearby or beyond the scission point. The importance of cluster deformation effects in the fission process is elucidated with the use of the overlapping-spheroids shape parametrization allowing one an independent variation of deformations in the parent and daughter clusters.
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