Advantages and drawbacks of quantum mechanical static and dynamic approaches to modelling infrared spectra
Résumé
We present quantum mechanical vibrational computations beyond the harmonic approximation from effective second order perturbative and variation perturbation treatments defined as static approaches, as well as vibrational analysis from density functional theory molecular dynamics trajectories at 300 and 600 K. The four schemes are compared in terms of prediction of fundamental transitions, and simulation of the corresponding medium infrared spectrum at the same level of theory using the B3LYP/6-31+G(d,p) description of the electronic structure. We summarize conclusions about advantages and drawbacks of these two approaches and report the main results obtained for semi-rigid and flexible molecules. © 2009 Chinese Physical Society.