A new approach to electron diffraction analysis of symmetric triatomic molecules with large-amplitude bending motion: The equilibrium geometry,force field and vibrational frequencies of BaI2 as determined by electron diffraction |
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Authors: | V.P. Spiridonov A.G. Gershikov A.B. Altman G.V. Romanov A.A. Ivanov |
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Affiliation: | Department of Chemistry, Moscow State University, Moscow 117234, USSR |
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Abstract: | Diffraction data on BaI2, analyzed by a new approach, indicate an anharmonic potential with a barrier of 71(12) cm?1 at a linear geometry. The structural and vibrational parameters were found to be reh(Ba-Io) = 3.150(7)Å, ∠eIBaI = 148.0(9) °, fq = 0.69(8) mdyn/Å,fqq= 0.14(6) mdyn/Å, k2 = ?0.0075(15) mdyn/Å, k4 = 0.0025(9) mdyn/Å3, v1 = 106(12) cm?1 and v3 = 145(21) cm?1. The bending frequency v2 is predicted to be near 16 cm?1. |
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