Electronic Energies for Neon Dimer Dication Radiative Charge Transfer.

摘要

This research was conducted to find the shape of the potential energy surfaces for the Neon dimer dication, designated Ne2(+2), to include all symmetries which dissociate to two ground state Ne(+) ions or a ground state Ne atom and Ne(+2) ion. The motivation is to investigate whether there is a minimum in the upper level, the Ne(+2) and Ne level, located in such a way that populations of bound dimer molecules can be built up without dissociating or transitioning to the lower level other than by radiative charge transfer. It is also of interest to show that the ground state is dissociative, that is that its energy is monotonically decreasing with increasing nuclear separation. Calculations were completed using programs known as Gaussian-86, and Diatom. Diatom produced excellent results for the He2(+2)test case. Ne2(+2) calculations were not as accurate as He2(+2), but results did indicate that bound upper level states exist which can only undergo charge transfer radiatively. This research computed Neon dimer dication potential energies for nuclear separations from 0.9 to 20 a.u. of Ne2(+2) Sigma, Pi, and Delta states. Theses. (aw)