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.
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页码：549 / 556
页数：7
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