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- W2059196687 abstract "Abstract The infrared absorption intensity of a C 70 molecule is calculated by a semi-empirical molecular orbital calculation library, mopac93. Geometrical optimization for C 70 is obtained by the MNDO and PM3 methods. The calculated molecular vibration frequencies of C 70 at the optimized geometry are shifted to higher frequency by about 15.5% compared with the experimental result. The calculated result of the infrared absorption intensity shows that there are only 17 modes which have a large intensity among the 31 infrared-active modes predicted by group theory. A comparison of the intensities of the infrared absorption spectra between theory and experiment is satisfactory." @default.
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- W2059196687 date "1994-09-01" @default.
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- W2059196687 title "Infrared-active modes of C70" @default.
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- W2059196687 doi "https://doi.org/10.1016/0009-2614(94)00843-4" @default.
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