脉冲EPR SECSY和Echo-ELDOR信号的严格计算:脉冲期间包含静态哈密顿量和弛豫量

Journal of Applied and Theoretical Physics Research Pub Date : 2019-09-23 DOI:10.24218/jatpr.2019.20

S. Misra

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引用次数: 1

摘要

通过在Liouville空间中求解Liouville - von - Neumann (LVN)方程，建立了具有弛豫的脉冲电子顺磁共振(EPR)信号的数值计算方法，包括脉冲中的静态哈密顿量和弛豫量。它可以在合理的时间内在PC上使用Fortran或Matlab进行。本文用Matlab编码对Lee、Patyal和Freed[1]在丙二酸单晶中的实验结果进行数值说明，计算电子自旋(S= 1 / 2)和核自旋(I= 1 / 2)的耦合电子-核系统的自旋回波相关谱(SECSY)和回声电子-电子双共振(echo- eldor)信号。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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A Rigorous Calculation of Pulsed EPR SECSY and Echo-ELDOR Signals: Inclusion of Static Hamiltonian and Relaxation during Pulses

A procedure is developed to calculate pulsed electron paramagnetic resonance (EPR) signals with relaxation rigorously including the static Hamiltonian and relaxation during pulses by solving Liouville von Neumann (LVN) equation numerically in Liouville space. It can be carried out within a reasonable time on a PC using Fortran or Matlab. It is illustrated here numerically, as coded in Matlab, to calculate the spin echo correlation spectroscopy (SECSY) and echoelectron-electron double resonance (echo-ELDOR) signals for a coupled electron-nuclear system with the electron spin (S= 1⁄2.) and nuclear spin (I= 1⁄2) for the experimental results of Lee, Patyal and Freed [1] in a malonic acid single crystal.

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Journal of Applied and Theoretical Physics Research

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