Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications
作者： J. Autschbach , S. Zheng
DOI: 10.1016/S0066-4103(09)06701-5
关键词: Relativistic quantum chemistry 、 Quantum mechanics 、 Density functional theory 、 Electromagnetic shielding 、 Theoretical physics 、 Wave function 、 Ab initio 、 Computation 、 Physics 、 Coupling (physics) 、 Electric field gradient
摘要: Abstract An overview of relativistic theoretical methods to calculate NMR parameters (nuclear magnetic shielding and indirect spin–spin coupling) molecules with heavy nuclei is presented. Computational benchmark data a number case studies are discussed, emphasis on first-principles (wavefunction-based ab initio or density functional theory). The chapter also contains brief section about computations electric field gradient (EFG) tensors.
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