Roth Charles
Department of Mathematics, McGill University, Montreal, Quebec.
J Res Natl Bur Stand (1977). 1981 Jan-Feb;86(1):33-77. doi: 10.6028/jres.086.003.
Energy levels and Lande g-factors for the configurations 3 4+3 443 4 4 in the first spectra of the iron group were calculated and compared with experimental values, in both general and individual treatments. The calculations were done in intermediate coupling taking into account explicity the interactions between configurations, as well as complete effective interactions of the core, and effective interactions . Due to a successful starting point based on Hartree-Fock calculations for the Slater parameters, as well as the insertion of the effective interactions, considerable improvement was obtained compared to previous results. On fitting 1537 levels using 67 free interaction parameters a mean error of 182 cm was obtained. Altogether 3652 energy levels were calculated including all the levels for the configurations 3 4 4 across the sequence. It was shown that all interaction parameters could be expressed either as linear functions, or linear functions with small quadratic corrections, of the atomic number. There was general qualitative agreement between the values of the parameters calculated using the semi-empirical method and those calculated using Hartree-Fock methods. There remained some isolated terms with large deviations. These are attributed to be due to the interactions with the configurations (34) 5, that were not considered explicitly in this analysis. Tables comparing the experimental and calculated energy levels and Lande g-factors, as well as detailed analyses for each spectrum are given in another paper.
计算了铁族第一光谱中组态3 4+3 443 4 4的能级和朗德g因子,并在一般处理和个别处理中与实验值进行了比较。计算是在中间耦合下进行的,明确考虑了组态之间的相互作用,以及核心的完全有效相互作用和有效相互作用。由于基于哈特里-福克计算斯莱特参数有一个成功的起点,以及有效相互作用的引入,与以前的结果相比有了相当大的改进。使用67个自由相互作用参数拟合1537个能级时,得到的平均误差为182厘米。总共计算了3652个能级,包括整个序列中组态3 4 4的所有能级。结果表明,所有相互作用参数都可以表示为原子序数的线性函数,或带有小二次修正的线性函数。使用半经验方法计算的参数值与使用哈特里-福克方法计算的参数值之间存在总体定性一致性。仍有一些孤立项存在较大偏差。这些归因于与组态(34) 5的相互作用,在本分析中未明确考虑。另一篇论文给出了比较实验和计算能级及朗德g因子的表格,以及对每个光谱的详细分析。