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


Chemistry & Biochemistry

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In this work, we present IR spectra of H5O2+ and its D5O2+, D4HO2+, and DH4O2+ isotopologues calcd. by classical mol. dynamics simulations on an accurate potential energy surface generated from CCSD(T) calcns., as well as on the BLYP DFT potential energy surface sampled by means of the Car-Parrinello algorithm. The calcd. spectra obtained with internal energies corresponding to a temp. of about 30 K are in overall good agreement with those from exptl. measurements and from quantum dynamical simulations.