title: Vibrational spectra of polyatomic molecules assisted by quantum thermal baths.
abstract: We assess the performance of colored-noise thermostats to generate quantum mechanical initial conditions for molecular dynamics simulations, in the context of infrared spectra of large polyatomic molecules. Comparison with centroid molecular dynamics simulations taken as reference shows that the method is accurate in predicting line shifts and band widths in the ionic cluster (NaCl)(32) and in the naphthalene molecule. As illustrated on much larger polycyclic aromatic hydrocarbons, the method also allows fundamental spectra to be evaluated in the limit of T = 0, taking into account anharmonicities and vibrational delocalization.
authors: Laboratoire de Spectrométrie Ionique et Moléculaire, UMR CNRS 5579, Université Lyon I, 43 Bd du 11 Novembre 1918, 69622 Villeurbanne Cedex, France. fcalvo@lasim.univ-lyon1.fr
authors: Florent
authors: F
authors: Calvo
authors: Nguyen-Thi
authors: NT
authors: Van-Oanh
authors: Pascal
authors: P
authors: Parneix
authors: Cyril
authors: C
authors: Falvo