AB initio configuration interaction calculations on the states of HF-

by Kathleen A. Wolf

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Large-scale Configuration Interaction calculations for the low energy states of HF- are presented. These include states that dissociate to H + F- and H- + F in addition to those that dissociate to HF- + e-. The results provide an interpretation of observed experimental features and predict others that have not yet been the subject of experimental investigation. Although the results of the calculations indicate that the lowest HF- state is bound, the evidence is not sufficient to support a bound state of the real HF- molecule. Reasonance character is attributed to five HF- states on the basis of detailed qualitative examination. Configuration Interaction techniques are also applied to the study of higher energy core-excited states of HF-. Only one attractive state is identified in the 23 to 14 eV range. This investigation also includes potential curves for the excited states of the neutral molecule HF. Good agreement with the available experimental data is obtained.

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