Journal of Chemical Physics, Vol.105, No.17, 7560-7568, 1996
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 Giacomo. and F. A. Gianturco, J. Chem. Phys. 104, 5153) on the topology of the electronic states of the neutral H2O molecule in C-2 upsilon symmetry 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 detail. The present results were obtained using ab initio multireference configuration interaction calculations at 184 nuclear arrangements, as described in our previous paper dealing with the neutral H2O.
Keywords:REACTIVE SCATTERING;RELATIVE ENERGIES;CHARGE-TRANSFER;CI CALCULATIONS;EXCITED-STATES;WATER CATION;DYNAMICS;ION;EXTRAPOLATION;SPECTROSCOPY