| Autor: |
Johnson, Elijah, Fricke, B., Keller, O. L., Nestor, C. W., Tucker, T. C. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 12/1/1990, Vol. 93 Issue 11, p8041, 10p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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