Relativistic effects in low-lying electronic states of iron

被引：0
作者：
Lukáš Demovič
Vladimir Kellö
Miroslav Urban
机构：
[1] Comenius University,Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences
[2] Computing Centre of the Slovak Academy of Sciences,Faculty of Materials Science and Technology in Trnava, Institute of Materials Science
[3] Slovak University of Technology in Bratislava,undefined
来源：
Theoretical Chemistry Accounts | 2011年 / 129卷
关键词：
Fe I; Excitation energies; Relativistic effects; Spin--orbit interactions; RASSI; MRCI;
D O I：
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中图分类号：
学科分类号：
摘要：
Excited electronic states of Fe I have been calculated using the MRCI Douglas–Kroll–Hess method. Average spin-free excitation energies of the eight lowest even electronic terms (\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox{a}^5\hbox{D}, \hbox{a}^5\hbox{F}, \hbox{a}^3\hbox{F}, \hbox{a}^5\hbox{P}, \hbox{a}^3\hbox{P2}, \hbox{a}^3\hbox{H}, \hbox{b}^3\hbox{F2}, \hbox{and a}^3\hbox{G}$$\end{document}) 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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页码：561 / 566
页数：5
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