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- W2076138434 abstract "Ionization potentials for 17 nd-transition metal complexes are calculated by a semi-empirical LCAO-Xα theory excluding (n + 1)s and (n + 1)p atomic orbitals. The results agree well with both photoelectron data and discrete-variational Xα results, which include the (n + 1) atomic orbitals. Implications of the (n + 1)-atomic orbital exclusion are noted. Also, new assignments for photoelectron spectra of VCl30, MnCl3O, CrCl2O2, and MoCl2O2 are proposed." @default.
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- W2076138434 date "1981-08-01" @default.
- W2076138434 modified "2023-10-16" @default.
- W2076138434 title "Semi-empirical LCAO-xα theory for transition metal complexes. II. Application to ionization potentials" @default.
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- W2076138434 doi "https://doi.org/10.1016/0301-0104(81)85175-0" @default.
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