Use of bound state methods to calculate partial and total widths of shape resonances.

In this work we study the Π resonances of a two-site model system designed to mimic a smooth transition from the Π temporary anion of N to the Π temporary anion of CO. The model system possesses the advantage that scattering and bound state () methods can be directly compared without obfuscating electron-correlation effects. Specifically, we compare resonance parameters obtained with the complex Kohn variational (CKV) method with those from stabilization, complex absorbing potential, and regularized analytical continuation calculations.

Prediction of a Nonvalence Temporary Anion Shape Resonance for a Model (HO) System.

Ab initio calculations are used to demonstrate the existence of a nonvalence temporary anion shape resonance for a model (HO) cluster system with no net dipole moment. The cluster is composed of two water dimers, the distance between which is varied. Each dimer possesses a weakly bound nonvalence anion state.

Ab initio calculation of the cross sections for electron impact vibrational excitation of CO via the (2)Π shape resonance.

The stabilization method is used to calculate the complex potential energy curve of the (2)Π state of CO(-) as a function of bond length, with the refinement that separate potentials are determined for p-wave and d-wave attachment and detachment of the excess electron. Using the resulting complex potentials, absolute vibrational excitation cross sections are calculated as a function of electron energy and scattering angle. The calculated cross sections agree well with experiment.