Open AccessTheoretical study of the infrared spectrum of clusters
Author(s) -
He Chun-Long,
Feng Wang,
Jiaming Li
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.1911
Subject(s) - infrared , spectrum (functional analysis) , statistical physics , physics , optics , quantum mechanics
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.