团簇红外吸收谱的理论研究

Theoretical study of the infrared spectrum of clusters

根据时间关联函数理论 ,可以结合分子动力学模拟而计算团簇的红外吸收谱 .应用正交紧束缚分子动力学模拟 ,计算了C6 0 的红外吸收谱 .结果与实验相符 ,足以识别团簇体系的红外吸收谱 .这将是研究纳米团簇体系的有力理论分析工具 .

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.