Structure, epr parameters, and reactivity of organic free radicals from a density functional approach
- 1 May 1995
- journal article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 91 (3-4), 113-128
- https://doi.org/10.1007/bf01114980
Abstract
No abstract availableKeywords
This publication has 91 references indexed in Scilit:
- A general purpose exchange-correlation energy functionalThe Journal of Chemical Physics, 1993
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993
- Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energiesThe Journal of Chemical Physics, 1992
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991
- Theory of Hyperfine Interactions in MetalsProgress of Theoretical Physics Supplement, 1990
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximationPhysical Review B, 1986
- High-resolution laser spectroscopy on the A3Π ← X3Σ− transition of NHCanadian Journal of Physics, 1984