Heavy Rydberg and ion-pair states: chemistry, spectroscopy and theory

Donovan, Robert J.; Kirrander, Adam; Lawley, Kenneth P.

doi:10.1080/0144235x.2022.2077024

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2024

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“…The excited A state supports vibrational resonances which dissociate via an avoided crossing to the ground state, while at large internuclear distances the excited state acquires ion-pair character (Li + F − ). Due to the long-range Coulomb interaction, the resonances form a vibrational Rydberg series [73] and are thus also referred to as heavy Rydberg states [74][75][76].…”

Section: Introductionmentioning

confidence: 99%

Ultrafast x-ray scattering and electronic coherence at avoided crossings: complete isotropic signals

Liane,

Simmermacher,

Kirrander

2024

J. Phys. B: At. Mol. Opt. Phys.

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Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in shaping the outcomes of photochemical reactions. Using the photodissociation of LiF as a model, this theoretical study explores the application of gas phase nonresonant ultrafast x-ray scattering to map nonadiabatic transitions at an avoided crossing, utilizing the part of the scattering signal that probes electronic coherence directly. The presented scattering signals are rotationally averaged and calculated from two- rather than one-electron densities, which inherently accounts for all possible electronic transitions. This approach provides quantitative predictions of the experimental signals, thereby facilitating future experimental endeavors to observe nonadiabatic effects and coherent electron dynamics with ultrafast x-ray scattering.

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Section: Introductionmentioning

confidence: 99%