Vibrational Properties and Energy Transport in Acetanilide by Molecular Dynamics

Abstract

Soon after Careri, Scott and co-workers assigned the anomalous low-temperature amide I band of ACN to a self trapped state similar to a Davydov soliton^{1, 2}, we started computer experiments on a model of ACN with at least three goals:

• a) to set up molecular models of the interactions present in the real crystal, simple but sufficient to elucidate the degrees of freedom involved in some relevant nonlinear effects;

• b) to explore the occurence of a stochastic transition, also to be related to peculiarities of the ACN dynamics;

• c) to study the transport of energy along chains of ACN molecules.