Theoretical study of the infrared spectrum of clusters

被引：7

作者：

He, CL ^{[1
]}

Wang, F

Li, JM

机构：

[1] Tsinghua Univ, Ctr Atom & Mol Sci, Dept Phys, Beijing 100084, Peoples R China

[2] Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China

来源：

ACTA PHYSICA SINICA | 2003年 / 52卷 / 08期

关键词：

infrared spectrum; cluster; time correlation function;

D O I：

10.7498/aps.52.1911

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation. As an example, the infrared spectrum of C-60 is calculated using orthogonal tight-binding molecular dynamics simulation. The calculated infrared spectrum is sufficient to identify the experimental infrared spectrum. The above method is a powerful tool for the study of nano systems.

引用

页码：1911 / 1915

页数：5

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