Date
1990Author
Johnson, ElijahFricke, BurkhardKeller Jr., O. LewinNestor Jr., Charles WilliamTucker, Thomas C.Subject
530 PhysicsMetadata
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Aufsatz
Ionization potentials and radii of atoms and ions of element 104 (unnilquadium) and of hafnium (2+) derived from multiconfiguration Dirac-Fock calculations
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.
Citation
In: The journal of chemical physics. - Melville, NY : AIP, 93.1990, S. 8041 - 8050Citation
@article{urn:nbn:de:hebis:34-2008102024654,
author={Johnson, Elijah and Fricke, Burkhard and Keller Jr., O. Lewin and Nestor Jr., Charles William and Tucker, Thomas C.},
title={Ionization potentials and radii of atoms and ions of element 104 (unnilquadium) and of hafnium (2+) derived from multiconfiguration Dirac-Fock calculations},
year={1990}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1990$n1990 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008102024654 3000 Johnson, Elijah 3010 Fricke, Burkhard 3010 Keller Jr., O. Lewin 3010 Nestor Jr., Charles William 3010 Tucker, Thomas C. 4000 Ionization potentials and radii of atoms and ions of element 104 (unnilquadium) and of hafnium (2+) derived from multiconfiguration Dirac-Fock calculations / Johnson, Elijah 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008102024654=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008102024654
2008-10-20T11:00:42Z 2008-10-20T11:00:42Z 1990 0021-9606 urn:nbn:de:hebis:34-2008102024654 http://hdl.handle.net/123456789/2008102024654 829311 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Ionization potentials and radii of atoms and ions of element 104 (unnilquadium) and of hafnium (2+) derived from multiconfiguration Dirac-Fock calculations Aufsatz 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. open access In: The journal of chemical physics. - Melville, NY : AIP, 93.1990, S. 8041 - 8050 Johnson, Elijah Fricke, Burkhard Keller Jr., O. Lewin Nestor Jr., Charles William Tucker, Thomas C.
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