Abstract
Abstract An improved MC-GBT formalism, which accounts for the coupling between the MO and Cl coefficients, is derived for the determination of compromize orbitals aiming at an unbiased description of a number of states. The method is applied to the core-excited states of HF. The experimental spectrum is reassigned. The core excitations of HF can be understood within the equivalent-core model. The excited states of the second- and third-row hydrides XH& (k = 1, 2, 3, 4) are compared and their differences are pointed out and explained. In the case of the second row they can be interpreted as Rydberg states, the lowest k states being perturbed due to some σ* antibonding valence character. In the case of the third row, however, some of the lowest core-excited states 1 to 3 are better interpreted as additional σ* valence-type states.
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