Stoll Stefan, Britt R David
Department of Chemistry, University of California, Davis, CA 95616, USA.
Phys Chem Chem Phys. 2009 Aug 21;11(31):6614-25. doi: 10.1039/b907277b. Epub 2009 Jul 2.
We present a rather general and efficient method of simulating electron-spin echo spectra for spin systems where the microwave frequency does not simultaneously excite EPR transitions that share a common level. The approach can handle arbitrary pulse sequences with microwave pulses of arbitrary length and strength. The signal is computed as a sum over signals from the electron coherence transfer pathways contributing to the detected echo. For each pathway, amplitudes and frequencies of the signal components are computed and used to construct a spectral histogram from which the time-domain signal is obtained. For multinuclear spin systems, the nuclear subspace is factorized to accelerate the computation. The method is also applicable to high electron spin systems with significant zero-field splitting and to pulse electron-nuclear double resonance experiments. The method is implemented in the software package EasySpin, and several illustrative calculations are shown.
我们提出了一种相当通用且高效的方法，用于模拟自旋系统的电子自旋回波谱，其中微波频率不会同时激发共享同一能级的电子顺磁共振（EPR）跃迁。该方法可以处理具有任意长度和强度的微波脉冲的任意脉冲序列。信号被计算为对来自电子相干转移路径并对检测到的回波有贡献的信号之和。对于每条路径，计算信号分量的幅度和频率，并用于构建频谱直方图，从中获得时域信号。对于多核自旋系统，对核子空间进行因式分解以加速计算。该方法也适用于具有显著零场分裂的高电子自旋系统以及脉冲电子 - 核双共振实验。该方法已在软件包EasySpin中实现，并展示了几个示例计算。
