TY - CHAP
T1 - Chapter 1 Relativistic Computations of NMR Parameters from First Principles
T2 - Theory and Applications
AU - Autschbach, J.
AU - Zheng, S.
PY - 2009
Y1 - 2009
N2 - An overview of relativistic theoretical methods to calculate NMR parameters (nuclear magnetic shielding and indirect spin-spin coupling) of molecules with heavy nuclei is presented. Computational benchmark data and a number of case studies are discussed, with emphasis on first-principles methods (wavefunction-based ab initio methods or density functional theory). The chapter also contains a brief section about relativistic computations of electric field gradient (EFG) tensors.
AB - An overview of relativistic theoretical methods to calculate NMR parameters (nuclear magnetic shielding and indirect spin-spin coupling) of molecules with heavy nuclei is presented. Computational benchmark data and a number of case studies are discussed, with emphasis on first-principles methods (wavefunction-based ab initio methods or density functional theory). The chapter also contains a brief section about relativistic computations of electric field gradient (EFG) tensors.
KW - chemical shift
KW - density functional theory
KW - electric field gradients
KW - indirect nuclear spin-spin coupling
KW - quantum theory
KW - relativistic effects
UR - https://www.scopus.com/pages/publications/67650487457
U2 - 10.1016/S0066-4103(09)06701-5
DO - 10.1016/S0066-4103(09)06701-5
M3 - Chapter
AN - SCOPUS:67650487457
SN - 9780123750587
T3 - Annual Reports on NMR Spectroscopy
SP - 1
EP - 95
BT - Annual Reports on NMR Spectroscopy
A2 - Webb, Graham
ER -