Exact quantum mechanical calculations of rovibrational energy levels of hydrogen peroxide (HOOH)

摘要

Full-deimensional quantum calculations of rovibrational energy levels of the HOOH molecule have been carried out using the Lanczos algroithm and a potential energy surface based on thigh quality ab initio calculations. The calculated results for J<=4 show excellent agreement with available experimental data. The molecule behaves like a rigid asymmetric top for low-lying vibrational states with n_4<=3. However, rotational energy levels of higher torsional states deviate significantly from the rigid-rotor model, indicating strong coupling between the torsional and rotational degrees of freedom. Such rotational level patterns should be observable and will provide valuable insight into intramoecualr hindered rotation.