Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0046060
Keywords
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Funding
- COST Action Attosecond Chemistry [CA18222]
- WCSS (Wroclawskie Centrum Sieciowo-Superkomputerowe, Politechnika Wroclawska)
- CI TASK (Centrum Informatyczne Trojmiejskiej Akademickiej Sieci Komputerowej, Politechnika Gdanska)
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In this theoretical study, the two-channel decay process of the diatomic silver anion (Ag2-) was investigated by calculating ground state potential energy curves, estimating electron autodetachment lifetimes, and implementing quantum dynamics methods for rotational dissociation. The results were verified by comparison with experimental data.
Referring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely, the spontaneous electron ejection giving Ag-2 + e(-) and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ions were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic electronic coupling between the ground state of Ag2- and the ground state of Ag-2 + e(-), which, in turn, allowed us to estimate the minimal and mean values of the electron autodetachment lifetimes. The relative energies of the rovibrational levels allow the description of the spontaneous electron emission process, while the description of the rotational dissociation is treated with the quantum dynamics method as well as time-independent methods. The results of our calculations are verified by comparison with the experimental data.
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