Tight-Binding Molecular Dynamics Study of Heteronuclear Systems: Application to SimGen Clusters

被引：0

作者：

Antonis N. Andriotis

Madhu Menon

George E. Froudakis

机构：

[1] Foundation for Research and Technology-Hellas,Institute of Electronic Structure and Laser

[2] University of Kentucky,Department of Physics and Astronomy

[3] University of Kentucky,Center for Computational Sciences

[4] University of Crete,Department of Chemistry

来源：

Journal of Cluster Science | 1999年 / 10卷

关键词：

Clusters; compound/heteronuclear clusters; clusters;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The structural properties of SimGen clusters are investigated using both the tight-binding molecular dynamics (TBMD) and the ab initio simple and triple-coupled clusters [CCSD(T)] as well as the MP2/6–311G* methods. The TBMD scheme uses a minimal parameter basis and is formulated for heteroatomic systems. Excellent agreement is obtained between these methods, indicating transferability for the TBMD formulation.

引用

页码：549 / 556

页数：7

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