波谱学杂志 ›› 1985, Vol. 2 ›› Issue (3): 259-284.

• 研究论文 • 上一篇    下一篇

密度矩阵理论在动态NMR中的应用

朱晋昌   

  1. 中国科学院感光化学所 北京
  • 收稿日期:1984-04-28 修回日期:1985-02-28 出版日期:1985-09-05 发布日期:2018-01-23

THE APPLICATIONS OF DENSITY MATRIX THEORY TO DYNAMIC NMR SPECTROSCOPY

Zhu Jinchang   

  1. Institute of Photographic Chemistry Academia Sinica Beijing
  • Received:1984-04-28 Revised:1985-02-28 Online:1985-09-05 Published:2018-01-23

摘要: 在交换影响可观测得到的温度范围内作定态全线型拟合是确定速率常数和活化参数的最佳方法。对弱偶合交换体系,理论线型可用改型的Bloch方程计算,但强偶合体系就需作全密度矩阵处理。本文的目的是说明如何用密度矩阵方法计算线型。内容包括密度矩阵的基本理论,以及密度矩阵理论在分子内和分子间交换体系的NMR线型计算中的应用。

Abstract: It has been known that the most satisfactory method of determining rate constants and activation parameters is a full steady-state line-shape fitting orer the temperature range where exchange effects can be observed. For weakly coupled systems undergoing exchange it is possible to compute theoretical ine shapes using modified Bloch equation, but strongly coupled systems require a full density matrix (DM) treatment. The aim of this paper is to show how-to calculate line-shapes using the DM method. The paper consists of the basic theory of DM and the applications of DM theory to NMR line-shape calculations of inter-and intra-molecular exchanging systems.