THE IMPORTANCE OF SPATIAL SYMMETRY RESTRICTIONS UPON THE THEORETICAL VALUES FOR HYPERFINE PROPERTIES
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Publisher:Ohio State University
The effects of spatial symmetry restrictions upon the calculated values of the hyperfine splitting constants is examined and numerical results are presented for the B, C, O, and F atoms. If no symmetry restrictions are placed upon the unrestricted Hartree-Fock orbitals, the resulting hyperfine constants (except spin densities) are in good agreement with experiment and with extensive configuration calculations. This relaxation of symmetry conditions should also be important for obtaining accurate hyperfine constants for linear molecules.
Author Institution: Department of Chemistry, California Institute of Technology