Calculation of symmetric stretching frequency in molten BeF2 by molecular dynamics method.
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概要
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The molecular dynamics method was applied to molten BeF2, in which the pair poten-tials of the Born-Mayer-Huggins type were employed. The Fourier transform of the dis-tances between a Be<SUP>2+</SUP> ion and its nearest neighboring F<SUP>-</SUP> ions averaged over total 128 Be<SUP>2+</SUP> ions gave the frequency of about 175 cm-1 as the symmetric stretching frequency, which is in satisfactory agreement with 282 cm<SUP>-1</SUP> obtained with Raman spectroscopy.<BR>The self-diffusion coefficients of Be<SUP>2+</SUP> and F<SUP>-</SUP> ions were estimated to be 2×10<SUP>-10</SUP> m<SUP>2</SUP> /sec and the internal energy was -2, 559 kJ/mol at 973 K.
- 一般社団法人 日本原子力学会の論文
著者
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KAWAMURA Kazutaka
Research Institute of Science & Technology, Tokai University
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Okada Isao
Department Of Chemistry Faculty Of Science And Engineering Sohia University
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OKADA Isao
Department of Electronic Chemistry, Tokyo Institute of Technology
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TAKAGI Ryuzo
Department of Electronic Chemistry, Tokyo Institute of Technology
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