Spin-orbit effects on the 125Te magnetic-shielding tensor: A cluster-based ZORA/DFT investigation
نویسندگان
چکیده
منابع مشابه
Spin-orbit effects on the (119)Sn magnetic-shielding tensor in solids: a ZORA/DFT investigation.
Periodic-boundary and cluster calculations of the magnetic-shielding tensors of (119)Sn sites in various co-ordination and stereochemical environments are reported. The results indicate a significant difference between the predicted NMR chemical shifts for tin(ii) sites that exhibit stereochemically-active lone pairs and tin(iv) sites that do not have stereochemically-active lone pairs. The pre...
متن کاملQuasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts
Calculations for 125Te magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spin-free relativistic, oneand two-electron spin–orbit, and relativistic magnetic interaction terms. For the tellurium-containing series Te(CH3)2, TeH2, TeF6, Te(CH3)4, and Te(CH3)2Cl2, the relativistic effects amounted to as much as 1300 ppm and were very...
متن کاملProton magnetic shielding tensor in liquid water.
The nuclear magnetic shielding tensor is a sensitive probe of the local electronic environment, providing information about molecular structure and intermolecular interactions. The magnetic shielding tensor of the water proton has been determined in hexagonal ice, but in liquid water, where the tensor is isotropically averaged by rapid molecular tumbling, only the trace of the tensor has been m...
متن کاملChirality from interfacial spin-orbit coupling effects in magnetic bilayers.
As nanomagnetic devices scale to smaller sizes, spin-orbit coupling due to the broken structural inversion symmetry at interfaces becomes increasingly important. Here, we study interfacial spin-orbit coupling effects in magnetic bilayers using a simple Rashba model. The spin-orbit coupling introduces chirality into the behavior of the electrons and through them into the energetics of the magnet...
متن کاملEffects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems
In accounting for the magnetic properties of discrete and extended compounds with unpaired spins, it is crucial to know the nature of their ground and low-lying excited states. In this review we surveyed quantum mechanical descriptions on how these states are affected by spin-orbit coupling and attempted to provide a conceptual framework with which to think about spin-orbit coupling and its app...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Solid State Nuclear Magnetic Resonance
سال: 2018
ISSN: 0926-2040
DOI: 10.1016/j.ssnmr.2018.08.005