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- W2004208522 abstract "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." @default.
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- W2004208522 date "2001-11-01" @default.
- W2004208522 modified "2023-10-01" @default.
- W2004208522 title "Quantum Chemical Calculation of O-H Vibration in LiOH Ab-initio Analysis of Hydrogen Isotopes in Ceramic Breeder Materials" @default.
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- W2004208522 doi "https://doi.org/10.1080/18811248.2001.9715129" @default.
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