THE LOWER C-2V POTENTIAL-ENERGY SURFACES OF THE DOUBLET STATES OF H2O- A COMPUTATIONAL STUDY( )

In this paper we extend our previous study (F. Schneider, F. Di Giacom o. and F. A. Gianturco, J. Chem. Phys. 104, 5153) on the topology of t he electronic states of the neutral H2O molecule in C-2 upsilon symmet ry by examining the lowest ten potential energy surfaces of the water molecular cation in its doublet states. The relevant electronic energy surfaces of H2O+ are shown as 2D contour maps where possible reaction pathways for several low-lying potential energy surfaces of H2O+ are clearly seen and therefore can be discussed and analyzed in some detai l. The present results were obtained using ab initio multireference co nfiguration interaction calculations at 184 nuclear arrangements, as d escribed in our previous paper dealing with the neutral H2O. (C) 1996 American Institute of Physics.