HFS92: A program for relativistic atomic hyperfine structure calculations

Abstract We describe a program for the computation of magnetic dipole and electric quadrupole diagonal (A_J , B_J ) and off-diagonal (A_(J.J-1), B_(J,J-1), B_(J.J-2)) hyperfine interaction constants. Approximate atomic wavefunctions are assumed to be linear combinations of configuration state functions, which are, in turn, constructed from four-component spin-orbitals to be many-particle eigenfunctions of the parity and angular momentum operators. Keywords: Atomic hyperfine structure; Atomic hyp... Title of program: HFS92 Catalogue Id: ADDN_v1_0 Nature of problem Prediction of atomic hyperfine structure using a 'fully relativistic' approach. Versions of this program held in the CPC repository in Mendeley Data ADDN_v1_0; HFS92; 10.1016/0010-4655(96)00057-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文介绍一款用于计算磁偶极（magnetic dipole）与电四极（electric quadrupole）对角项(A_J、B_J)及非对角项(A_(J.J-1)、B_(J,J-1)、B_(J.J-2))的超精细相互作用常数（hyperfine interaction constants）的程序。本程序假定近似原子波函数为组态态函数（configuration state functions）的线性组合，而组态态函数则由四分量自旋轨道（four-component spin-orbitals）构建而成，是满足宇称（parity）与角动量算符（angular momentum operators）的多粒子本征函数。 关键词：原子超精细结构；原子超…… 程序名称：HFS92 目录编号：ADDN_v1_0 问题概述 采用“全相对论”方法预测原子超精细结构。 本程序在Mendeley数据集中CPC仓库的存档版本为：ADDN_v1_0; HFS92; 10.1016/0010-4655(96)00057-4 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）