An atomic program for energy levels of equivalent electrons: lanthanides and actinides

Abstract
A program written in C is presented to carry out brute force calculations in order to derive energy levels for an equivalent electronic configuration. Relativistic effects are partly neglected except for the spin-orbit interaction. Since the main relativistic effects are indirect, i.e. causing a contraction of the core which in turn causes the outer shells to expand, they are included to a high degree through the use of appropriate Slater integrals. The program is especially useful for primar...

Title of program: Lanthanide
Catalogue Id: ADMZ_v1_0

Nature of problem
Diagonalizations of various one-, two- and three-particle operators that result in energy eigenvalues and their eigenfunctions. The various operator parameters have to be calculated ab initio or taken from experiment; these are used as input to the program. The approach is non-relativistic (it is empirically known that the main relativistic and correlation effects can be absorbed in the input parameters) making the program mainly useful for systems such as studies of energy structure of open val ...

Versions of this program held in the CPC repository in Mendeley Data
ADMZ_v1_0; Lanthanide; 10.1016/S0010-4655(00)00171-5

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要：本篇论文提出了一款以C语言编写的程序，旨在通过穷举法计算，从而推导出等效电子配置的能量层级。在计算过程中，相对论效应虽部分被忽略，但自旋-轨道相互作用被考虑在内。由于主要的相对论效应为间接效应，即导致核心收缩进而使外层壳层膨胀，因此通过采用适当的Slater积分，这些效应以高精度被包含。该程序对于基础研究具有特别的价值。程序名称：镧系元素程序；目录编号：ADMZ_v1_0。

问题性质：对各种一、二、三粒子算符进行对角化，以得出能量本征值及其本征函数。各种算符参数需通过从头计算或从实验中获取；这些参数作为程序的输入。该程序采用非相对论方法（经验上已知主要的相对论和相关性效应可被吸收在输入参数中），使其主要适用于如开放价电子能结构研究等系统的研究。程序版本：在Mendeley数据中的CPC存储库中保存的版本有：ADMZ_v1_0；镧系元素；10.1016/S0010-4655(00)00171-5。

程序来源：该程序已从贝尔法斯特女王大学（1969-2019年）的CPC程序库中导入。