GEOMETRY OF $FeF_{3}$ BY AB INITIO AND LOCAL POTENTIAL METHODS
John H. Yates, Russell M. Pitzer · The Knowledge Bank (The Ohio State University) · 1975
The minimum energy geometry of the ground state of $FeF_{3}$ ( $^{6}A_{l}$$^{\\prime}$ -high spin) has been investigated and found to be of $D_{3{h}}$ symmetry (planar), as was also found by Hand, Hunt, and Schaefer, (J, Am, Chem. Soc. 95, 4517 (1973)). The optimum bond length has been determined via ab initio calculations using the basis (l4S10p5d/9s5p), [9s6p2d/4s2p] to be approximately 1.8 A{\\AA}, These calculations ore being compared to ones using a local potential approximation in which the core electrons are replaced by an effective potential (provided by L. R. Kahn, J. Chem. Phys. 56, 2685 (1972)), leaving only valence electrons explicitly in the wave-function. The specially tailored valence basis used is (4s4p5d/4s4p),[4s3p2d/3s3p]. The determination of the geometries and some properties including several excited state energies of the series of transition metal trifluorides is the goal of this project, and a summary of progress to date will be given.