Photoinduced electron transfer and solvation dynamics in aqueous clusters: comparison of the photoexcited iodide-water pentamer and the water pentamer anion
Bibliographic record
Abstract
Upon photoexcitation of iodide-water clusters, I(-)(H(2)O)(n), an electron is transferred from iodide to a diffuse cluster-supported, dipole-bound orbital. Recent femtosecond photoelectron spectroscopy experiments have shown that, for photoexcited I(-)(H(2)O)(n) (n≥ 5), complex excited-state dynamics ultimately result in the stabilization of the transferred electron. In this work, ab initio molecular dynamics simulations of excited-state I(-)(H(2)O)(5) and (H(2)O)(5)(-) are performed, and the simulated time evolution of their structural and electronic properties are compared to determine unambiguously the respective roles of the water molecules and the iodine atom in the electron stabilization dynamics. Results indicate that, driven by the iodine-hydrogen repulsive interactions, excited I(-)(H(2)O)(5) rearranges significantly from the initial ground-state minimum energy configuration to bind the excited electron more tightly. By contrast, (H(2)O)(5)(-) rearranges less dramatically from the corresponding configuration due to the lack of the same iodine-hydrogen interactions. Despite the critical role of iodine for driving reorganization in excited I(-)(H(2)O)(5), excited-electron vertical detachment energies appear to be determined mostly by the water cluster configuration, suggesting that femtosecond photoelectron spectroscopy primarily probes solvent reorganization in photoexcited I(-)(H(2)O)(5).
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".