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Title: Ionization potentials and radii of atoms and ions of element 104 (unnilquadium) and of hafnium (2+) derived from multiconfiguration Dirac-Fock calculations
Authors: Johnson, ElijahFricke, BurkhardKeller Jr., O. LewinNestor Jr., Charles WilliamTucker, Thomas C.
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1990
Citation: In: The journal of chemical physics. - Melville, NY : AIP, 93.1990, S. 8041 - 8050
Abstract: Multiconfiguration relativistic Dirac-Fock (MCDF) values have been computed for the first four ionization potentials (IPs) of element 104 (unnilquadium) and of the other group 4 elements (Ti, Zr, and Hf). Factors were calculated that allowed correction of the systematic errors between the MCDF IPs and the experimental IPs. Single "experimental" IPs evaluated in eV (to ± 0.1 eV) for element 104 are: [104(0),6.5]; [104( 1 + ),14.8]; [104(2 + ),23.8]; [104(3 + ),31.9]. Multiple experimental IPs evaluated in eV for element 104 are: [(0-2+ ),21.2±0.2]; [(0-3+ ),45.1 ±0.2]; [(0-4+ ),76.8±0.3].Our MCDF results track 11 of the 12 experimental single IPs studied for group 4 atoms and ions. The exception is Hf( 2 + ). We submit our calculated IP of 22.4 ± 0.2 eV as much more accurate than the value of 23.3 eV derived from experiment.
URI: urn:nbn:de:hebis:34-2008102024654
ISSN: 0021-9606
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