Abstract
Potential energy surfaces are computed for several low-lying singlet and triplet states of H2O++ using spin-coupled valence bond theory. Wide regions of the surfaces are investigated including all the dissociation processes to OH++H+ in different states, to O+H++H+ and to O++H++H. The correlation of all these states is very straightforward. The final wave functions are very compact (187 spatial configurations) and the electronic structure of the various states is interpreted directly in terms of the spin-coupled orbitals. This makes possible a completely new description of the ion–ion coincidence (PIPICO), Auger, and double charge transfer spectra of doubly ionized water.
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