Calculation of force constants and vibrational frequencies of octahedral MX6 molecules |
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| Affiliation: | 1. Sharif University of Technology, Department of Energy Engineering, Azadi Ave., Tehran, 11365-11155, Iran;2. Saint Petersburg State University, 7-9 Universitetskaya Embankment, St. Petersburg, 199034, Russia;3. Petersburg Nuclear Physics Institute (PNPI), Gatchina, St. Petersburg, 188350, Russia |
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| Abstract: | ![]()
The vibrational frequencies of some octahedral species ([SbX6]−, [SbX6]3−, [NbX6]−, [NbX6]2−, [TaX6]−, [TaX6]2−; X = F, Cl, Br, I) have been calculated by means of six extrapolated molecular force constants using some linear relations between the force constants and the reciprocal radii of the ligands. A statistical treatment of these correlations allowed the calculation of error limits for a probability of 90%. The computations of the force constants and vibrational frequencies were based on the GF-matrix method. |
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