Ce. Wozny et al., A MOLECULAR-DYNAMICS METHOD FOR OBTAINING THE VIBRATIONAL-SPECTRA OF MACROMOLECULES, The Journal of chemical physics, 100(5), 1994, pp. 3520-3531
A molecular dynamics-based method is used to compute the vibrational s
pectra and dispersion curves of a polyethylene chain. The results are
compared and contrasted with those of normal mode calculations, demons
trating the validity of the approach and providing fundamental insight
into a number of dynamical processes. The strength of the method is i
ts computational efficiency and that it represents an exact classical
dynamics approach to calculating vibrational spectra, thereby eliminat
ing many of the weaknesses of normal mode calculations (i.e., the harm
onic approximation).