On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties
about
Microsolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory.Relativistic effects in the one-bond spin-spin coupling constants involving selenium.Theoretical study of the relativistic molecular rotational g-tensor.On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework.Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method.Ab initio calculations of NMR chemical shifts.Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations.Indirect NMR spin-spin coupling constants in diatomic alkali halides.Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.The Dirac equation in quantum chemistry: strategies to overcome the current computational problems.Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X = H,F,Cl,Br,I) compounds.Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor.Giant spin-orbit effects on (1)H and (13)C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions.Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework.Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method.Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections.Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling.Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches.Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach.On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties.Relativistic calculations of magnetic resonance parameters: background and some recent developments.Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.Exact two-component relativistic theory for NMR parameters: general formulation and pilot application.The ab initio calculation of molecular electric, magnetic and geometric properties.Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals.Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.Electron correlation within the relativistic no-pair approximation.Relativistic Douglas-Kroll-Hess theoryNuclear quadrupole moments for 27Al and 69Ga derived from four-component molecular coupled cluster calculationsRelativistic four-component calculations of indirect nuclear spin–spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H
P2860
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P2860
On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties
description
im April 1999 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 1999
@uk
name
On the origin and contribution ...... lations of magnetic properties
@en
On the origin and contribution ...... lations of magnetic properties
@nl
type
label
On the origin and contribution ...... lations of magnetic properties
@en
On the origin and contribution ...... lations of magnetic properties
@nl
prefLabel
On the origin and contribution ...... lations of magnetic properties
@en
On the origin and contribution ...... lations of magnetic properties
@nl
P2860
P356
P1476
On the origin and contribution ...... lations of magnetic properties
@en
P2093
G. A. Aucar
H. J. Aa. Jensen
P2860
P304
P356
10.1063/1.479181
P407
P577
1999-04-01T00:00:00Z