H2O2–Ng dynamics predictions using an accurate potential energy surface

Abstract

ABSTRACTBased on ab initio calculations, our research group has built an analytical ground-state potential energy surface (PES) for hydrogen peroxide– noble gas (Ng) interactions, such as H2O2–He, H2O2–Ne, H2O2–Ar, H2O2–Kr, and H2O2–Xe complexes. From this PES, it was verified that the Ng presence does not affect the equilibrium values of the H2O2 dihedral angles. This happens because the H2O2 intramolecular barriers have much higher energies than the atom–bond interaction within these complexes. From this point of view, it is indeed reasonable to consider the H2O2 system as a rigid rotor, frozen at its equilibrium configuration. We present in this work the torsional motion for the H2O2 isolated system, the vibration–rotation energy levels and spectroscopic constants for hydrogen peroxide–noble gas by using the aforementioned PES. The predicted H2O2 torsional motions are in good agreement with both theoretical and experimental results available in the literature. Regarding H2O2–Ng ro-vibrational energies and spectroscopic constants, it is the first time that these calculations are presented in the literature. The current theoretical predictions are expected to be useful in the future experimental investigations.