Wu H
Department of Chemistry, University of Wisconsin-Milwaukee 53201, USA.
J Mol Graph. 1996 Dec;14(6):328-30, 365-8. doi: 10.1016/s0263-7855(97)00007-6.
A universal EPR simulation program has been created by the author, which is based on the following spin Hamiltonian equation: [equation: see text] where D and E are the axial and rhombic zero-field splitting parameters, respectively. The program can be used for simulation of EPR spectra with half-integer electronic spin (S = n/2, n = 3, 5, 7, 9) systems. In this article, the integer spin (S = n/2, n = 2, 4) systems are also considered. The EPR simulation results show that when D > frequency, no EPR signal can be seen from EPR simulation; when D approximately frequency, whichever X/Q/W-band is used, the EPR signal can be seen on the basis of the simulated EPR results presented.
作者创建了一个通用的电子顺磁共振（EPR）模拟程序，该程序基于以下自旋哈密顿方程：[方程：见原文]，其中D和E分别是轴向和菱形零场分裂参数。该程序可用于模拟具有半整数电子自旋（S = n/2，n = 3、5、7、9）系统的EPR谱。在本文中，也考虑了整数自旋（S = n/2，n = 2、4）系统。EPR模拟结果表明，当D > 频率时，从EPR模拟中看不到EPR信号；当D近似于频率时，无论使用哪个X/Q/W波段，根据给出的模拟EPR结果都可以看到EPR信号。
