Density functional calculations of isotropic hyperfine coupling constants of radical cations
- 15 December 1993
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 99 (12) , 9756-9763
- https://doi.org/10.1063/1.465457
Abstract
The hyperfine (hf) structures of radical cations are calculated using first principles density functional theory. Within the local spin density (LSD) approximation, the isotropic hyperfine coupling constants (Fermi contact terms) are computed for a set of linear (nonbranched) alkane and alkene radical cations with up to four carbon atoms. The results are as a whole in very good agreement with experimental data, obtained from low temperature matrix isolation electron‐spin resonance (ESR) measurements, and with results from previous configuration interaction calculations.Keywords
This publication has 47 references indexed in Scilit:
- Theoretical and neon matrix electron spin resonance studies of the methanol cation: CH3OH+, CH3OD+, CH2DOH+, and 13CH3OH+The Journal of Chemical Physics, 1992
- Ab initio study of the structures, rotation/inversion barriers, fundamental frequencies, and thermodynamic functions of .beta.-chloroethyl, .alpha.-chloroethyl, and .alpha.,.alpha.-dichloroethyl radicalsThe Journal of Physical Chemistry, 1992
- The spin polarization model for hyperfine coupling constantsTheoretical Chemistry Accounts, 1992
- Vibrational stabilization of preferred conformations of partially deuterated n-butane cations: comparison of ab initio calculations and electron spin resonance resultsJournal of the American Chemical Society, 1991
- The hyperfine coupling constants of theX3∑-states of NHMolecular Physics, 1989
- ESR studies on structures and dynamics of propane and n-butane radical cations: determination of the activation energies of methyl group rotation and the hyperfine coupling constants of the out-of-plane methyl protonsThe Journal of Physical Chemistry, 1989
- ESR investigations of molecular cation radicals in neon matrices at 4 K: generation, trapping, and ion-neutral reactionsAccounts of Chemical Research, 1986
- Stereospecific conversion of butene cations into methylallyl radicals: an ESR studyThe Journal of Physical Chemistry, 1985
- Electron spin resonance studies on propylene radical cationThe Journal of Physical Chemistry, 1984
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934