This paper describes the use of commercial quantum chemistry codes to simu-late several critical scintillation processes. The crystal is modeled as a cluster of typically 50 atoms embedded in an array of typically 5,000 point charges designed to reproduce the electrostatic field of the infinite crystal. The Schrodinger equation is solved for the ground, ionized, and excited states of the system to determine the energy and electron wavefunction. Computational methods for the following critical processes are described: (1) the formation and diffusion of relaxed holes, (2) the formation of excitons, (3) the trapping of electrons and holes by activator atoms, (4) the excitation of activator atoms, and (5) thermal quenching. Examples include hole diffusion in CsI, the exciton in CsI, the excited state of CsI:Tl, the energy barrier for the diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trapping by activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50 ps) scintillation risetime.

We describe a method for identifying semiconductor radiation detector materials based on the mobility of internally generated electrons and holes. It was designed for the early stages of exploration, when samples are not available as single crystals, but as crystalline powders. Samples are confined under pressure in an electric field and the increase in current resulting from exposure to a high-intensity source of 60Co gamma rays (i.e. the ionization current) is measured. We find that for known semiconductors the d.c. ionization current depends on voltage according to the Hecht equation, and for known insulators the d.c. ionization current is below our detection limits. This shows that the method can identify semiconductors in spite of significant carrier trapping. Using this method, we have determined that BiOI, PbIF, BiPbO2Cl, BiPbO2Br, BiPbO2I, Bi2GdO4Cl, Pb3O2I2, and Pb5O4I2 are semiconductors.