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- W2125908348 abstract "Bonding in the actinyl species ThO2, PaO+2 and UO2+2 has been studied using all-electron Dirac—Hartree—Fock calculations. In the linear configuration there are strong An 6d—O 2p σ and π bonds, combined with An 5f—O 2p bonds which also have some An 6p—O 2p anti-bonding character. The bond length is determined largely by the balance of 6p and 5f, and correlates well with the 5f mean radius. The bending of ThO2 results from the fact that the 5f is higher in energy than the 6d and similar in radial extent, so that 5f—6d hybridization is an efficient mechanism for lowering the energy on bending. In the higher actinyls, the increasing disparity between the sizes and energies of the 5f and 6d makes the hybridization which occurs on bending energetically unfavourable." @default.
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- W2125908348 date "1999-02-01" @default.
- W2125908348 modified "2023-10-05" @default.
- W2125908348 title "Bonding and bending in the actinyls" @default.
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- W2125908348 doi "https://doi.org/10.1080/00268979909482988" @default.
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