液体多脉冲及二维FT—NMR实验的乘积算符描述的计算机模拟

COMPUTER SIMULATION OF MULTIPLE -PULSE AND TWO-DIMENSIONAL FT NMR EXPERIMENTS IN LIQUID USING PRODUCT OPERATORS

本文报道了利用乘积算符方法分析多脉冲及二维FT-NMR实验的模拟程序PROPER-MT.该程序对分析弱耦合I_mS_n(I=1/2;S=1/2;1≤m十n<4)自旋体系实验脉冲序列是普遍适用的;它可给出实验过程中体系任何时刻算符的解析表达式.用PROPER-MT程序对一些典型的多脉冲及二维FT-NMR实验进行了模拟,特别对多量子滤波及多自旋滤波脉冲序列进行了分析计算,得到了预期的结果.

The simulation program PROPER-MT for analysis of multiple-pulse and two-dimensional FT NMR experiments using the algebra of product operators is reported. This program can give analytic expressions of operator state at any moment in experiment, so it is generally suitable for the analysis and hopefully helpful for design of the pulse sequences performed on ImSn (I =1/2. S = 1/2; I ≤ m + n ≤ 4) spin systems with weakly scalar coupled spin-spin interactions. Some typical multiple-pulse and 2D FT NMR experiments, particularly; the multiple quantum filtration or/and multiple spin filtration techniques arc simulated with PROPER-MT program. The simulation results are in agreement with that expected.