The equilibrium structure of hydrogen peroxide

The equilibrium structure of hydrogen peroxide is completely determined for the first time. Recent isotopically substituted data is combined with the results of rovibrational variational calculations to yield a complete semi-experimental structure, which is in excellent agreement with high level ab initio calculated structures. In addition to numerically exact variational calculations, we also investigate the accuracy of approximate rovibrational predictions based on second order vibrational Moller-Plesset perturbation theory with curvilinear coordinates. (c) 2017 Elsevier Inc. All rights reserved.