POWDERSPEC, a program for efficient simulation of isotropic EPR spectra

Abstract A simple FORTRAN program, called POWDERSPEC, for simulating the second-order powder patterns and the electron paramagnetic resonance (EPR) spectra of ions in an orthorhombic crystal field, or nuclear resonance (NMR) from a crystal with quadrupole interaction, is introduced. POWDERSPEC can be used over the full range, 0 to 1 3 , of the orthorhombic field parameter λ = E/D, or that of the equivalent asymmetry parameter ν... Title of program: POWDERSPEC Catalogue Id: ACGX_v1_0 Nature of problem The interpretation of electron paramagnetic resonance (EPR) spectra of randomly oriented paramagnetic ions is a difficult problem because the random orientation of the crystallites dilutes the spectral features dependent on the angular position. The main features in these spectra can be predicted from the corresponding absorption functions or powder patterns. It is important, then, to have an accurate knowledge of these powder patterns for a reliable interpretation of the spectra. The program PO ... Versions of this program held in the CPC repository in Mendeley Data ACGX_v1_0; POWDERSPEC; 10.1016/0010-4655(92)90177-Z ACGX_v2_0; POWDERSPEC 2; 10.1016/0010-4655(94)90192-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文介绍一款名为POWDERSPEC的简易FORTRAN程序，可用于模拟正交晶场中离子的二级粉末图样与电子顺磁共振（electron paramagnetic resonance, EPR）谱，或是带有四极相互作用的晶体的核磁共振（nuclear magnetic resonance, NMR）信号。POWDERSPEC可覆盖正交晶场参数λ=E/D的全范围0至1/3，或是等效不对称参数ν的全范围。 程序名称：POWDERSPEC 目录编号：ACGX_v1_0 问题本质 随机取向顺磁离子的电子顺磁共振谱解析是一项颇具难度的课题，这是由于微晶的随机取向会稀释依赖于角位置的光谱特征。此类谱中的核心特征可通过对应的吸收函数或粉末图样进行预测。因此，精准掌握此类粉末图样，对于可靠解析该类光谱而言至关重要。本程序PO... 存放在Mendeley数据集中CPC库内的该程序版本： ACGX_v1_0; POWDERSPEC; 10.1016/0010-4655(92)90177-Z ACGX_v2_0; POWDERSPEC 2; 10.1016/0010-4655(94)90192-9 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）