Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators
Top Cited Papers
- 1 September 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 122 (38) , 9206-9218
- https://doi.org/10.1021/ja000984s
Abstract
No abstract availableThis publication has 45 references indexed in Scilit:
- 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
- Effect of Protein Microenvironment on Tyrosyl Radicals. A High-Field (285 GHz) EPR, Resonance Raman, and Hybrid Density Functional StudyJournal of the American Chemical Society, 1999
- Electron spin resonance g tensors from general Hartree–Fock calculationsThe Journal of Chemical Physics, 1998
- Structural and Electron Paramagnetic Resonance Studies of the Square Pyramidal to Trigonal Bipyramidal Distortion of Vanadyl Complexes Containing Sterically Crowded Schiff Base LigandsInorganic Chemistry, 1997
- Computations of 57Fe‐NMR Chemical Shifts with the SOS‐DFPT MethodHelvetica Chimica Acta, 1996
- Ab initio energy-adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilitiesThe Journal of Chemical Physics, 1995
- Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validationCanadian Journal of Chemistry, 1992
- Energy-adjustedab initio pseudopotentials for the second and third row transition elementsTheoretical Chemistry Accounts, 1990
- Electronic-structure methods for heavy-atom moleculesThe Journal of Physical Chemistry, 1988
- Titanium difluoride and titanium trifluoride molecules: electron spin resonance spectra in rare-gas matrices at 4 KJournal of the American Chemical Society, 1977