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Relativistic effects in low-lying electronic states of iron |
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| Authors: | Luk��? Demovi? Vladimir Kell? Miroslav Urban |
| Affiliation: | 1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynska dolina, 842 15, Bratislava, Slovakia 2. Computing Centre of the Slovak Academy of Sciences, D??bravsk?? cesta 9, 845 35, Bratislava, Slovakia 3. Faculty of Materials Science and Technology in Trnava, Institute of Materials Science, Slovak University of Technology in Bratislava, Bottova 25, 917 24, Trnava, Slovakia |
| Abstract: | Excited electronic states of Fe I have been calculated using the MRCI Douglas?CKroll?CHess method. Average spin-free excitation energies of the eight lowest even electronic terms ( $hbox{a}^5hbox{D}, hbox{a}^5hbox{F}, hbox{a}^3hbox{F}, hbox{a}^5hbox{P}, hbox{a}^3hbox{P2}, hbox{a}^3hbox{H}, hbox{b}^3hbox{F2}, hbox{and a}^3hbox{G}$ ) are reported. The RASSI method was employed for calculation of individual J levels of the four lowest terms. All reported values are in good agreement with experiment. Our study pointed out significant relativistic effects even in relatively light element like iron. |
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