DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+: Comparison with Proton ENDOR Data
- 15 August 2001
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (36), 8333-8338
- https://doi.org/10.1021/jp0116003
Abstract
No abstract availableThis publication has 50 references indexed in Scilit:
- Mechanisms of EPR Hyperfine Coupling in Transition Metal ComplexesJournal of the American Chemical Society, 2000
- Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit OperatorsJournal of the American Chemical Society, 2000
- Prediction of EPR g Tensors in Simple d1 Metal Porphyrins with Density Functional TheoryJournal of the American Chemical Society, 2000
- Density Functional Calculations of g-Tensors of Low-Spin Iron(I) and Iron(III) PorphyrinsThe Journal of Physical Chemistry A, 2000
- A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal ComplexesThe Journal of Physical Chemistry A, 1999
- Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using density functional theory: First applications to some axial d1MEX4 systemsThe Journal of Chemical Physics, 1999
- Density functional calculations of molecular hyperfine interactions in the zero order regular approximation for relativistic effectsThe Journal of Chemical Physics, 1998
- Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effectsThe Journal of Chemical Physics, 1997
- Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional TheoryThe Journal of Physical Chemistry A, 1997
- Proton ENDOR of VO(H2O)52+in Mg(NH4)2(SO4)2)26H2OMolecular Physics, 1980