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

Falcetta, Michael F.; Fair, Mark C.; Slimak, Stephen R.; Jordan, Kenneth D.; Sommerfeld, Thomas

doi:10.1039/d3cp04154a

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp04154a

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

Michael F. Falcetta,

Mark C. Fair,

Stephen R. Slimak

et al.

Abstract: Bound state methods can accurately predict partial wave decay probabilities of metastable anions.

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References 64 publications

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Electron attachment to pyridine results in electronic resonances, metastable states that can decay through electronic or nuclear degrees of freedom. This study uses orbital stabilization techniques combined with bound electronic structure methods, based on equation of motion coupled cluster or multi-reference methods, to calculate positions and widths of electronic resonances in pyridine that exist below 10 eV. We report four 2B1 and four 2A2 resonances, including one 2B1 not previously reported experimentally and two 2A2 resonances not reported at all in the literature. The two lower energy resonances are one-particle shape resonances, while the remaining are mixed or primarily core-excited resonances. Multi-reference perturbation theory provides the best description of these resonances, especially when their character is mixed. We describe the character of these resonances qualitatively and calculate Dyson orbitals, which provide information about their decay channels.

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Electron-molecule collisions drive many natural phenomena and are playing an increasing role in modern technologies.Over recent years studies of these collision processes have become increasingly driven by quantum mechanicalcalculations rather than experiments. This tutorial surveys important issues, underlying physics and theoretical methods used to study electron molecule collisions. It is aimed at the non-specialist with suitable references for further readingfor those interested and pointers to software for those wanting to perform actual calculations.

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

Abstract: Bound state methods can accurately predict partial wave decay probabilities of metastable anions.

Cited by 3 publications

References 64 publications

Determination of electronic resonances by analytic continuation using barycentric formula

Determination of electronic resonances by analytic continuation using barycentric formula

Exploring electronic resonances in pyridine: Insights from orbital stabilization techniques

Electron–molecule collision calculations: a primer

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