Collect. Czech. Chem. Commun. 1986, 51, 738-745

A quantum-chemical study of structure of H3O+ in electronically excited states

Peter Ertl and Jaroslav Leška

Chemical Institute, Department of Organic Chemistry, Comenius University, 842 15 Bratislava


The CNDO/2-Cl method has been used for full optimization of geometry of the H3O+ ion in all its electronically excited singlet states and for calculation of electron distribution. The electronic structure shows that H3O+ in almost all states exhibits lower tendency to split off the proton than it does in the ground state. For the first excited state the geometries and electron distributions of the isoelectronic set H3O+, NH3, CH-3 have been calculated by the INDO-Cl method in the triplet state, too. The particles only have slightly different geometry and electronic distribution from those of the first singlet state.