The hyperfine structures of small radicals from density functional calculations
- 1 April 1994
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (7) , 5066-5075
- https://doi.org/10.1063/1.467223
Abstract
No abstract availableKeywords
This publication has 78 references indexed in Scilit:
- Density functional calculations of isotropic hyperfine coupling constants of radical cationsThe Journal of Chemical Physics, 1993
- Theoretical study of the structure and binding of iron clusters:(n≤5)Physical Review B, 1993
- The spin polarization model for hyperfine coupling constantsTheoretical Chemistry Accounts, 1992
- Theoretical study of the hyperfine parameters of OHThe Journal of Chemical Physics, 1991
- Calculation of spin densities in diatomic first-row hydridesThe Journal of Chemical Physics, 1989
- The hyperfine coupling constants of theX3∑-states of NHMolecular Physics, 1989
- The effect of electron correlation on the topological and atomic properties of the electron density distributions of moleculesJournal of Computational Chemistry, 1989
- Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazoleTheoretical Chemistry Accounts, 1989
- Gaussian basis sets for calculation of spin densities in first-row atomsTheoretical Chemistry Accounts, 1989
- A new approach to variable metric algorithmsThe Computer Journal, 1970