Adjusted double many-body expansion potential energy surface for H02 based on rigorous vibrational calculations

We have adjusted the DMBE IV potential energy surface to reproduce the fundamental frequencies of the H16O2 radical using rigorous quantum mechanical vibrational calculations, and a linear scaling of the coordinates prior to calling the potential routine. The fundamental vibrational frequencies of the isotopomers of this radical and rotational energies for J = 1 (even parity component) have also been calculated and compared with available experimental data. Higher energy states are also presented including the OH stretching overtone, which has also been reported experimentally.