Analysis of the Proton Transfer Bands in the Infrared Spectra of Linear NH···OC and ND···OC Complexes Using Electric Field-Driven Classical Trajectories.

In this work, we describe ab initio calculations and assignment of infrared (IR) spectra of hydrogen-bonded ion-molecular complexes that involve a fluxional proton: the linear NH···OC and ND···OC complexes. Given the challenges of describing fluxional proton dynamics and especially its IR activity, we use electric field-driven classical trajectories, i.e.