Temporary anions are electronically metastable states that are characterized by their energy above the neutral, Er, and by their lifetime t. Computing both, Er and t, is challenging, because temporary anion wavefunctions are part of the electron-scattering continuum forestalling the use of standard methods and electron correlation effects are typically large. One way of predicting at least Er are extrapolation methods: A stabilizing potential is added to the Hamiltonian so that the temporary state sought becomes bound. The energy of this bound state is then computed as a function of the strength of the stabilizing potential, and extrapolated to vanishing stabilization. Unfortunately, the results depend on the particular energy range and functional form used for the extrapolation, and computed potential energy surfaces are not smooth but �noisy�. Here the dependence of the energy on the extrapolation parameters is studied quantitatively, and strategies to minimize noise are suggested.

Extrapolation method for energies of temporary anions

245th National Meeting (2013)

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