Density functional calculations of NMR and EPR parameters for heavy-element compounds.
|Year of publication||2000|
|Type||Article in Proceedings|
|Conference||Book of Abstracts, 219th ACS National Meeting|
|MU Faculty or unit|
|Field||Physical chemistry and theoretical chemistry|
|Keywords||Density functional theory; g-tensors; spin-orbit coupling|
|Description||The implementation and application of d. functional methods to calc. NMR and EPR parameters (e.g. chem. shifts, spin-spin coupling consts., electronic g-tensors, hyperfine and nuclear quadrupole coupling consts.) for heavy element compds. is reported. Emphasis will be placed on the use of effective core potentials (ECPs) to include efficiently scalar relativistic effects, and of spin-orbit pseudopotentials (SO-ECPs) to account at the same time for spin-orbit coupling. Among other things, this allows us to compute spin-orbit corrections to NMR chem. shifts of light nuclei in the neighborhood of heavy atoms (e.g. for ligands in transition metal complexes). Using this new ECP-SO/ECP based approach, EPR electronic g-tensors may be calcd. even for large systems with many heavy atoms. Application examples to various areas of heavy-element chem. will be discussed. as well as transition metal complexes.|