Numerical simulation of one- and two-dimensional ESEEM experiments

被引：63

作者：

Madi, ZL ^{[1
]}

Van Doorslaer, S ^{[1
]}

Schweiger, A ^{[1
]}

机构：

[1] Swiss Fed Inst Technol, CH-8093 Zurich, Switzerland

来源：

JOURNAL OF MAGNETIC RESONANCE | 2002年 / 154卷 / 02期

关键词：

EPR; ESEEM; simulations; matched pulses;

D O I：

10.1006/jmre.2001.2479

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Numerical simulation has become an indispensable toot for the interpretation of pulse EPR experiments. In this work it is shown how automatic orientation selection, grouping of operator factors, and direct selection and elimination of coherences can be used to improve the efficiency of time-domain simulations of one- and two-dimensional electron spin echo envelope modulation (ESEEM) spectra. The program allows for the computation of magnetic interactions of any symmetry and can be used to simulate spin systems with an arbitrary number of nuclei with any spin quantum number. Experimental restrictions due to finite microwave pulse lengths are addressed and the enhancement of forbidden coherences by microwave pulse matching is illustrated. A comparison of simulated and experimental HYSCORE (hyperfine sublevel correlation) spectra of ordered and disordered systems with varying complexity shows good qualitative agreement. (C) 2002 Elsevier Science (USA).

引用

页码：181 / 191

页数：11

共 61 条

[1] Hyperfine sublevel correlation spectroscopy in lithium silicate glasses [J].