Calculation of the Vibrational Spectra of H₅O₂⁺ and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations

Abstract

In this work, we present infrared spectra of H(5)O(2)(+) and its D(5)O(2)(+), D(4)HO(2)(+), and DH(4)O(2)(+) isotopologues calculated by classical molecular dynamics simulations on an accurate potential energy surface generated from CCSD(T) calculations, as well as on the BLYP DFT potential energy surface sampled by means of the Car-Parrinello algorithm. The calculated spectra obtained with internal energies corresponding to a temperature of about 30 K are in overall good agreement with those from experimental measurements and from quantum dynamical simulations.