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• W2042609914 abstract "The REX relativistically parameterized extended Hückel method is used to study the electronic structure of lanthanide trihalide molecules. All valence orbitals are described in terms of double-zeta Slater functions, with the atomic orbital parameters being determined by a least-squares fitting to published relativistic (Dirac- Fock) radial densities. Comparisons of orbital energies to experimental values are made and various trends are discussed. Ab initio all-electron calculations at the self-consistent field level and as a function of molecular geometry are reported for LaH3, LaF3, and LaCl3. While LaH3 and LaF3 are calculated to be pyramidal, LaCl3 is calculated to be planar." @default.
• W2042609914 created "2016-06-24" @default.
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• W2042609914 date "1986-09-01" @default.
• W2042609914 modified "2023-10-16" @default.
• W2042609914 title "Relativistically parameterized extended Hückel calculations. 10. Lanthanide trihalides" @default.
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• W2042609914 doi "https://doi.org/10.1016/s0020-1693(00)81339-0" @default.
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