Abinttio calculation of the ionization potentials and hyperfine splitting constants of the radical anions FCl XXX and Cl 2XXX

Abstract

Employing a CI wavefunction with a DZ+ (2d) basis set, the isotropic hyperfine splitting constants for the F and Cl nuclei in the gas-phase radical anions FCl XXX and Cl 2 XXX were evaluated. The ionization potentials are calculated as 2.10–2.27 eV for FCl XXX and 2.22–2.28 eV for Cl 2 XXX, the latter comparing well with the experimental value of 2.32–2.38 eV.