Kuprov Ilya, Wagner-Rundell Nicola, Hore P J
Department of Chemistry, University of Oxford, Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, UK.
J Magn Reson. 2007 Feb;184(2):196-206. doi: 10.1016/j.jmr.2006.09.023. Epub 2006 Nov 3.
We describe a general method for the automated symbolic processing of Bloch-Redfield-Wangsness relaxation theory equations for liquid-phase spin dynamics in the algebraically challenging case of rotationally modulated interactions. The processing typically takes no more than a few seconds (on a contemporary single-processor workstation) and yields relaxation rate expressions that are completely general with respect to the spectral density functions, relative orientations, and magnitudes of the interaction tensors, with all cross-correlations accounted for. The algorithm easily deals with fully rhombic interaction tensors, and is able, with little if any modification, to treat a large variety of the relaxation mechanisms encountered in NMR, EPR, and spin dynamics in general.
我们描述了一种通用方法，用于在旋转调制相互作用这种代数运算具有挑战性的情况下，对液相自旋动力学的布洛赫 - 雷德菲尔德 - 旺斯尼斯弛豫理论方程进行自动符号处理。该处理过程通常不超过几秒钟（在当代单处理器工作站上），并产生关于谱密度函数、相互作用张量的相对取向和大小的完全通用的弛豫率表达式，且考虑了所有交叉相关性。该算法能够轻松处理完全菱形的相互作用张量，并且只需进行极少的修改（如果有的话），就能处理核磁共振（NMR）、电子顺磁共振（EPR）以及一般自旋动力学中遇到的多种弛豫机制。
