A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
Boudaiffa , author P
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Microhydration stabilizes thymine's lowest π* shape resonances and increases the lowest resonance lifetime from 39 fs to 110 fs in the thymine(H2O)3 cluster, with effects depending on geometry and basis functions.
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Complex Absorbing Potential Green's Function Methods for Resonances
A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.