【摘要】 本文应用哈密顿矩阵范数逼近方法,利用计算机计算了三自旋、四自旋系统高分辨核磁共振谱的化学位移和偶合常数。与一般迭代程序相比,简化了计算过程,提高了计算精度,并保证了解的唯一性。选择实验能级值作为哈密顿矩阵零级近似,避免了选取初始δ,J值的麻烦。本方法在图谱定量分析中取得了较好效果。更多还原

【Abstract】 The chemical shifts and the spin-spin coupling constants of high-resolution NMR spectra of some three-, four-spin cases are caculated by using the trial-and-error method of the Euclidean Norm of Hamiltonian matrix. In this method., the experimental energy levels are used as the zero-order approximation of the Hamiltonian matrix so that the trouble of selecting primary chemical shifts and spin-spin coupling constants is avoided and only one resolution can be obtained更多还原