THEORETICAL-STUDY ON THE QUASI-BOUND STATE AND UV SPECTRUM OF H2O2 WITH INCLUSION OF THE VIBRATIONAL STRUCTURE

In order to assign the vibrational structure of the UV spectrum of hyd rogen peroxide, we have performed ab initio calculations at the SCF an d CI levels and studied the potential energy surfaces of the lower exc ited states. The first 1B and second 1A states have a local energy min imum at the trans and cis conformations, respectively. The theoretical intensity curve including the vibrational excitations has been calcul ated using the harmonic oscillator potential model. A number of new as signments of the vibrational levels of the UV spectrum are proposed.