Ab initio MO calculations of hyperfine coupling constants. A basis set study for 19F, 35Cl, 19F, and 35Cl

Abstract

AbstractHyperfine coupling constants (HFCC) of the 19F and 35Cl atoms and the 19F and 35Cl radical anions have been calculated by the unrestricted Hartree–Fock (UHF) method using polarization and diffuse functions with contracted double‐zeta as well as uncontracted basis sets. The Adip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS aN of 19F, 19F, and 35Cl show strong dependence on d functions and the state of contraction of the s, p set. Spin‐projected UHF wave functions lead to better agreement with experiment.