![Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days]({"type":"image" , "src" : "/sda/110819/TOC-Subject-Sample-2021-Physical-Sciences.jpg"})
Abstract
The di-cations of methane, ammonia and water are studied using spincoupled valence bond theory with a compact set of 187 spatial configurations. Vertical excitation energies are reported at the equilibrium geometries of the neutral molecules for a large number of singlet and triplet states over an energy range of more than 20eV. There is very favourable agreement with previous theoretical and experimental work, where available, and ionization potentials are predicted for some symmetries that have not been considered previously.