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SCF–Xα investigation of the ionization energies of ClO–4, SO2–4 and PO3–4

1980; Royal Society of Chemistry; Volume: 76; Linguagem: Inglês

10.1039/f29807600441

2050-5663

M. Barber, B.D. El-Issa, Alan Hinchliffe,

Nuclear Physics and Applications

SCF–Xα transition state calculations of the ionization energies of PO3–4, SO2–4 and ClO–4 are reported. The sensitivity of these quantities to choice of exchange factor is investigated and the results compared with Koopmans' theorem calculations of ionization energy from large gaussian basis set SCF–MO calculations. The SCF–Xα results strongly support the original assignment of experimental photoelectron spectroscopy results.