Quantum chemical analysis of hydrogen isotopes in lithium oxide

In order to clarify the existing states and the diffusion process of hydrogen isotopes in Li2O, the quantum chemical analysis has been conducted especially emphasising interaction with charged defects such as F-centers. Using two calculation codes based on different theories, treatment of charged defects was discussed. From the comparison with FT-IR or diffusion model studies, the interaction of hydrogen isotopes with defects was explained taking electron transfer between them into consideration.