Quantum Chemical Calculation of O-H Vibration in LiOH Ab-initio Analysis of Hydrogen Isotopes in Ceramic Breeder Materials

概要

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The stretching vibrational frequency of O–H in LiOH crystal was calculated using CRYSTAL98 code. Hartree-Fock (HF) and hybrid (B3LYP) methods were used. By taking account of reduced mass, O–D or O–T frequencies could be also estimated. The obtained O–D frequencies were 2,994 cm−1 in HF level and 2,740 cm−1 in B3LYP. Agreement with experimental data, 2,713 cm−1 reported by Buchanan et al., was much better in B3LYP than in HF. The result of the present calculation supported the assignment in our previous FT-IR study, where O–D vibration in the Li2O single crystal that was treated by thermal absorption of D2 was observed. The peak observed at 2,715 cm−1 was attributed to O–D in LiOD phase. The present study showed that the quantum chemical analysis combined with the FT-IR was a powerful tool to study the behavior of hydrogen isotopes in the ceramic breeder materials.
一般社団法人日本原子力学会の論文
2001-11-25