Abstract
Spin and charge densities at the nucleus are computed for the X 2Σ g + state of the H 2 + molecular ion at the Hartree-Fock level and for the X 2Σ + state of BeH at the configuration-interaction (CI-SD) level using the Hiller-Sucher-Feinberg (HSF) identity. For H 2 +, the calculated value of the HSF spin density, 0.2097 bohr −3, is in excellent agreement with the experimental value of 0.209498 bohr −3. For BeH the calculated values of 0.306 bohr −3 at Be and 0.0436 bohr −3 at H are in excellent agreement with the experimental values of 0.317 and 0.0434 bohr −3, respectively. It can be shown that a good spin density is obtained with only a moderate-size CI-SD calculation when using the present global operator.
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