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arXiv physics/0411043physics.atom-ph
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镧系元素6s电离能的研究

Studies of Lanthanides 6s Ionization Energy

G. Gaigalas, Z. Rudzikas, T. Zalandauskas

摘要:

本文采用多组态Hartree-Fock方法计算了镧系元素[N]4f^{N}6s^{2}的6s电离能。作者使用了ATSP MCHF版本,其中有计算原子内相互作用算符矩阵元自旋角部分的新代码,该代码是基于Gaigalas,Rudzikas和Froese Fischer的方法,基于耦合张量形式的第二量子化,3空间角动量理论编写的(轨道,自旋和准自旋),自旋角积分的图形技术和分数父母的约化系数(子系数)。这种方法使我们能够研究的配置与开放的f-壳层没有任何限制,从而提供了可能性,以调查重原子和离子,以及获得合理准确的值的光谱数据,这样复杂的多电子系统。

英文摘要:

This work is aimed at the multi-configuration Hartree-Fock calculations of the 6s ionization energies of lanthanides with configurations [Xe]4f^{N}6s^{2}. Authors have used the ATSP MCHF version in which there are new codes for calculation of spin-angular parts of matrix elements of the operators of intraatomic interactions written on the basis of the methodology Gaigalas, Rudzikas and Froese Fischer, based on the second quantization in coupled tensorial form, the angular momentum theory in 3 spaces (orbital, spin and quasispin), graphical technique of spin-angular integrations and reduced coefficients (subcoefficients) of fractional parentage. This methodology allows us to study the configurations with open f-shells without any restrictions, thus providing the possibility to investigate heavy atoms and ions as well as to obtain reasonably accurate values of spectroscopic data for such complex many-electron systems.

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