If you are the author of this article, you do not need to request permission to reproduce figuresĪnd diagrams provided correct acknowledgement is given. Provided correct acknowledgement is given. If you are an author contributing to an RSC publication, you do not need to request permission To request permission to reproduce material from this article, please go to the Molecular structure of monomeric uranium tetrachloride determined by gas electron diffraction at 900 K, gasphase infrared spectroscopy and quantum-chemical density-functional calculationsĪ. The entropies of gaseous UCl 4 calculated from these normal modes and a symmetry number of 12 corresponding to T d symmetry are in good agreement with the experimental counterparts. The ‘best values’ for the two IR-inactive frequencies were obtained by refining a diagonal symmetry force field to the four calculated (density functional) frequencies, the two observed frequencies and the vibrational amplitudes obtained by gas electron diffraction. The calculations yield values for the IR-active modes which are in good agreement with the experimental counterparts. It is tetrahedral with bond distance r e= 251 pm. The molecular structure of UCl 4 has been optimised by density-functional calculations under D 2 d symmetry. The gas-phase infrared absorption spectra have been recorded from 25 to 3400 cm –1 at temperatures ranging from 700 to 900 K, and the t 2 stretching and deformation modes have been assigned at ν 3 337.4 and ν 4 71.7 cm –1 respectively. The root-mean-square vibrational amplitudes are l(U–Cl)= 8.9(3) pm and l(Cl ⋯ Cl)= 34.3(10) pm. The data are in good agreement with a model of T d symmetry and a U–Cl bond distance of r a= 250.3(3) pm.
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