✦ LIBER ✦

The photoelectron spectroscopy of NiCl2

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 476 KB
Volume: 189
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85248-9

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✦ Synopsis

Cl 3p and Ni 3d ionization energies are computed at the complete-active-space self-consistent-field level. The calculations yield 224 ion states within 25 eV of the neutral ground state. Of these, only about 11 are predicted to contribute sizably to the photoelectron spectra. The calculations show that the low-lying states of the ion correspond to ligand holes, not 3d holes as previously assigned. This conclusion is discussed in relation to the intensity differences between the He(I) and He(H) spectra.

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