Theoretical study of the infrared spectrum of clusters
团簇红外吸收谱的理论研究

According to the time correlation function theory, the infrared spectrum of clu sters can be calculated by using the molecular dynamics simulation. As an examp le, the infrared spectrum of C60 is calculated using orthogonal tight -bind ing molecular dynamics simulation. The calculated infrared spectrum is sufficien t to identify the experimental infrared spectrum. The above method is a powerful tool for the study of nano systems.