Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting.

The O-O bond dissociation of HOOH is investigated on an analytic ab initio potential-energy surface obtained by fitting the energies of 25,608 configurations using neural network (NN) methods. The electronic structure calculations are executed using MP2 calculations with the 6-31G* basis set. A new data-sampling technique is introduced to collect HOOH configurations in the six-dimensional hyperspace.