Department of Chemistry, Kent State University, Kent, Ohio 44240-0001, USA.
J Chem Phys. 2012 Jun 7;136(21):214504. doi: 10.1063/1.4723682.
Quantum-mechanical evolution of systems with periodic time-modulated Hamiltonians is often described by effective interactions. Such average Hamiltonians, calculated as few terms of an expansion in powers of the interaction, are sometimes difficult to relate to experimental observations. We propose a frequency-domain approach to this problem, which offers certain advantages and produces an approximate solution for the density matrix, better linked to measurable quantities. The formalism is suitable for calculating the intensities of narrowed spectral peaks. Fast magic-angle-spinning NMR spectra of solids are used to experimentally illustrate the method.
具有周期时间调制哈密顿量的系统的量子力学演化通常通过有效相互作用来描述。这种平均哈密顿量,可以通过相互作用的幂次展开的少数几项来计算,有时很难与实验观测联系起来。我们提出了一种解决这个问题的频域方法,它具有一定的优势,并为密度矩阵提供了一个近似解,与可测量的量更好地联系起来。该形式适用于计算变窄的谱峰强度。固体的快速魔角旋转 NMR 谱用于实验说明该方法。