A program for computing magnetic dipole and electric quadrupole hyperfine constants from MCHF wavefunctions
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Abstract Given an electronic wave function, generated by the MCHF program (LS format) or the MCHF_CI program (LSJ format), this program computes the hyperfine interaction constants, A_Jand B_J . In strong experimental magnetic fields, the splitting is also affected by the off-diagonal hyperfine constants A_(J,J-1), B_(J,J-1), and B_(J,J-2)and these are computed as well, depending on the input data. Title of program: MCHF_HFS Catalogue Id: ACLE_v1_0 Nature of problem The atomic hyperfine splitting is determined by the hyperfine interaction constants AJ and BJ [1]. In strong external magnetic fields, where J is no longer a good quantum number, the splitting is also affected by the off-diagonal hyperfine constants AJ,J-1, BJ,J-1 and BJ,J-2 [2,3,4]. This program calculates the hyperfine constants using an electronic wavefunction generated with the MCHF or MCHF_CI programs of Froese Fischer [5]. Versions of this program held in the CPC repository in Mendeley Data ACLE_v1_0; MCHF_HFS; 10.1016/0010-4655(93)90022-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
摘要 给定由MCHF程序（MCHF program）或MCHF_CI程序（MCHF_CI program）生成的LS格式或LSJ格式电子波函数，本程序可计算超精细相互作用常数（hyperfine interaction constants）A_J与B_J。在强实验磁场环境中，能级分裂还会受到非对角超精细常数（off-diagonal hyperfine constants）A_(J,J-1)、B_(J,J-1)及B_(J,J-2)的影响，本程序亦可根据输入数据计算上述常数。 程序名称：MCHF_HFS 目录编号：ACLE_v1_0 问题本质 原子超精细分裂由超精细相互作用常数A_J与B_J决定[1]。在强外磁场环境中，角动量J不再为好量子数（good quantum number），此时能级分裂还会受到非对角超精细常数A_(J,J-1)、B_(J,J-1)及B_(J,J-2)的影响[2,3,4]。本程序利用Froese Fischer开发的MCHF或MCHF_CI程序生成的电子波函数，计算各类超精细常数。 本程序在Mendeley数据平台的CPC程序库中的存档版本为：ACLE_v1_0；MCHF_HFS；10.1016/0010-4655(93)90022-5 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019）
