A CONTRIBUTION TO THE UNDERSTANDING OF THE STRUCTURE OF XENON HEXAFLUORIDE

Three stationary points of symmetry C3v, C2v, and Oh on the potential energy surface of XeF6 have been located and characterized at the self-consistent field level of theory with a large basis set. At this level of theory, and contrary to results given earlier in the literature, two of these stationary points (C2v, and O h) are determined to be transition states, with harmonic vibrational frequencies leading to the third stationary point (C3v). In addition, second-order Møller-Plesset perturbation theory, configuration interaction, and coupled-cluster energies have been determined at each of these optimized geometries. The C3v, structure is predicted to lie lowest, followed by the C2v and then the Oh structure. © 1995 American Institute of Physics.