THE LOWER C-2V POTENTIAL-ENERGY SURFACES OF THE SINGLET-STATES OF H2O- A COMPUTATIONAL STUDY

We present here computational results on 15 C-2v potential energy surf aces (PES) of H2O in its singlet state, while further results on the d oubler state of the cation of the same system will be reported in a fo llowing paper The PES are shown as 2D contour maps. Reaction pathways for symmetric dissociation of H2O and photoionisation spectra of H2O a re discussed and analyzed in some detail. The results were obtained us ing nb initio multireference configuration interaction (MRDCI) calcula tions at 184 nuclear arrangements and should provide one of the most e xtensive analysis of the electronic features of this very important ch emical system. (C) 1996 American Institute of Physics.