Continuous Floquet theory in solid-state NMR.

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2024-06-28 DOI:10.1063/5.0213078
Matías Chávez, Matthias Ernst
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Abstract

This article presents the application of continuous Floquet theory in solid-state nuclear magnetic resonance (NMR). Continuous Floquet theory extends the traditional Floquet theory to non-continuous Hamiltonians, enabling the description of observable effects not fully captured by the traditional Floquet theory due to its requirement for a periodic Hamiltonian. We present closed-form expressions for computing first- and second-order effective Hamiltonians, streamlining integration with the traditional Floquet theory and facilitating application in NMR experiments featuring multiple modulation frequencies. Subsequently, we show examples of the practical application of continuous Floquet theory by investigating several solid-state NMR experiments. These examples illustrate the importance of the duration of the pulse scheme regarding the width of the resonance conditions and the near-resonance behavior.

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固态 NMR 中的连续 Floquet 理论。
本文介绍了连续 Floquet 理论在固态核磁共振 (NMR) 中的应用。连续 Floquet 理论将传统 Floquet 理论扩展到非连续哈密顿,从而能够描述传统 Floquet 理论因要求周期哈密顿而无法完全捕捉的可观测效应。我们提出了计算一阶和二阶有效哈密顿的闭式表达式,简化了与传统 Floquet 理论的整合,便于在具有多种调制频率的核磁共振实验中应用。随后,我们通过研究几个固态 NMR 实验,举例说明了连续 Floquet 理论的实际应用。这些例子说明了脉冲方案的持续时间对于共振条件宽度和近共振行为的重要性。
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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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