耦合自旋系统的双量子核磁共振谱的蒙特卡罗模拟。
Monte Carlo simulation of DNMR spectra of coupled spin systems.
作者信息
Szalay Zsófia, Rohonczy János
机构信息
Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, 112. Pf: 32, H-1518 Budapest, Hungary.
出版信息
J Magn Reson. 2008 Mar;191(1):56-65. doi: 10.1016/j.jmr.2007.12.002. Epub 2007 Dec 8.
A new program MC-DNMR is presented for the simulation of dynamic nuclear magnetic resonance spectra. The algorithm is a Monte Carlo type method based on the extension of single spin vector model to coupled spin systems. This extension is explained in detail and the theory is justified by examples. The main advantage of this program is the significantly smaller sizes of matrices than that in programs based on density matrix theory. So spectra of systems can be simulated that was impossible previously.
提出了一种用于模拟动态核磁共振谱的新程序MC-DNMR。该算法是一种基于将单自旋矢量模型扩展到耦合自旋系统的蒙特卡罗类型方法。详细解释了这种扩展，并通过示例对理论进行了论证。该程序的主要优点是矩阵规模比基于密度矩阵理论的程序显著更小。因此，可以模拟以前无法模拟的系统的光谱。
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