Density Functional Resonance Theory of Metastable Negative Ions

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Presentation transcript:

Density Functional Resonance Theory of Metastable Negative Ions Adam Wasserman Department of Chemistry – Purdue University The ab-initio calculation of resonance lifetimes of metastable anions challenges modern quantum-chemical methods. The exact lifetime of the lowest-energy resonance is encoded into a complex “density” that can be obtained via complex-coordinate scaling. We have illustrated this with one-electron examples and shown how the lifetime can be extracted from the complex density in much the same way as the ground-state energy of bound systems is extracted from its ground-state density (see D.L. Whitenack and A. Wasserman, J. Phys. Chem. Lett. 1, 407 (2010)).