Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

摘要

The electronic structure of GdF is calculated based on frozen-core four-component relativistic configuration interactions. The resulting excitation energies are fairly close to experiment and correctly designate the excited states. For instance, the existence of the experimentally inferred state at 0.55 eV above the ground state is confirmed, having Omega=13/2 with (4f(7)5d(+)(1)6s(+)(1)); it is 0.58 eV above the ground state according to the present calculation. (c) 2006 American Institute of Physics.