Spin-orbit correction to NMR shielding constants from density functional theory
- 1 October 1996
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 261 (3) , 335-345
- https://doi.org/10.1016/0009-2614(96)00988-8
Abstract
No abstract availableKeywords
This publication has 24 references indexed in Scilit:
- Analysis of 13C and 17O Chemical Shift Tensors and an ELF View of Bonding in Fe2(CO)9 and Rh6(CO)16European Journal of Inorganic Chemistry, 1996
- NMR Chemical‐Shift Anomaly and Bonding in Piano‐Stool Carbonyl and Related Complexes–an Ab Initio ECP/DFT StudyChemistry – A European Journal, 1996
- 13C NMR chemical-shift tensors of interstitial carbides in transition-metal clusters calculated by density-functional theoryChemical Communications, 1996
- Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. [Erratum to document cited in CA122:254385]Journal of the American Chemical Society, 1995
- Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT StudyJournal of the American Chemical Society, 1995
- High-quality Gaussian basis sets for fourth-row atomsTheoretical Chemistry Accounts, 1992
- Energy-adjustedab initio pseudopotentials for the second and third row transition elementsTheoretical Chemistry Accounts, 1990
- Relativistic effects in structural chemistryChemical Reviews, 1988
- A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’Molecular Physics, 1987
- Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride MoleculesThe Journal of Chemical Physics, 1958