Simulation of powder EPR spectra with axial symmetry
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资源简介：
Title of program: SIMULAPO
Catalogue Id: AAOF_v1_0
Nature of problem
The determination of the spin Hamiltonian parameters from powder spectra often requires a full simulation of the spectrum, especially when the zero-field parameters are of the same order as the Zeeman term. This program calculates the first derivative of the EPR absorption spectrum of powder samples using the following approximations: i) the paramagnetic species is randomly distributed in space; ii) the linewidth is isotropic and is the same for all transitions.
Versions of this program held in the CPC repository in Mendeley Data
AAOF_v1_0; SIMULAPO; 10.1016/0010-4655(82)90063-7
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
程序名称：SIMULAPO
目录编号：AAOF_v1_0
问题本质
从粉末谱中解析自旋哈密顿参数时，通常需要对谱图进行全模拟，尤其当零场参数与塞曼项量级相当时。本程序采用如下近似方案，计算粉末样品电子顺磁共振（EPR, Electron Paramagnetic Resonance）吸收谱的一阶导数：i）顺磁物种在空间中呈无规分布；ii）线宽为各向同性，且所有跃迁的线宽一致。
Mendeley数据中的CPC程序库所存储的本程序版本：
AAOF_v1_0；SIMULAPO；10.1016/0010-4655(82)90063-7
本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019）
创建时间：
2019-12-18
