The general valence force field of perchloryl fluoride |
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| Affiliation: | 1. Department of Petroleum Engineering, Petroleum University of Technology (PUT), Ahwaz, Iran;2. Young Researchers and Elites Club, North Tehran Branch, Islamic Azad University, Tehran, Iran;1. Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan;2. Division of Socio-Environmental Engineering, Graduate School of Engineering, Hokkaido University, N13-W8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan;3. Division of Socio-Environmental Engineering, Faculty of Engineering, Hokkaido University, N13-W8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan;4. Department of Environmental Sciences, University of Yamanashi, 4-4-37, Takeda, Kofu, Yamanashi 400-8510, Japan;1. Department of Physics and Astronomy, The University of Sheffield, Sheffield, S3 7RH, United Kingdom;2. Department of Physics, University of Bath, Bath, BA2 7AY, United Kingdom;3. ITMO University, Kronverksky Avenue 49, Saint Petersburg, 197101, Russian Federation;1. Department of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, Iran;2. Young Researchers and Elites Club, North Tehran Branch, Islamic Azad University, Tehran, Iran;3. Department of Petroleum Engineering, Petroleum University of Technology, Ahwaz, Iran |
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| Abstract: | The i.r. specta of FClO3 in Ne, N2 and Ar matrices were recorded and the 35Cl37Cl isotopic shifts were measured. The Coriolis constants of the E-species vibrations were redetermined and together with the isotopic data used for the computation of a general valence force field. The A1 block, for which only isotopic frequencies are available, was fixed with the help of ab initio force constant calculations. It is shown that ν2 and ν3 are best described as an antisymmetric and a symmetric combination, respectively, of the CIF stretching and the ClO3 bending motions. Comparison with 13 previously published force fields demonstrates the inadequacy of underdetermined force fields for strongly coupled systems, such as FClO3. The ClO and ClF stretching force constants were found to be 9.76 and 3.49 mdyn Å−1, respectively, in good agreement with those expected for a mainly covalent ClF single and ClO double bonds. |
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