Formation of electronic coherences in conical intersection-mediated dynamics
Bibliographic record
Abstract
Abstract We consider the formation of vibrationally-induced transient electronic coherences driven by conical intersection (CI)-mediated population transfer between two electronic states. By invoking fundamental symmetry arguments, we identify several important factors which modulate the magnitude of these electronic coherences. We consider the sub-cases where the two electronic states have either the same or different Abelian point group symmetry at the Franck–Condon geometry. For the different symmetry case, due to the inherent symmetry of the molecular Hamiltonian, significant electronic coherences are unlikely to form. In contrast, for electronic states of the same symmetry, large magnitude electronic coherences can form. However, the magnitude of these coherences is highly dependent on the topography of the CI. These results offer a guide to experimental studies of electronic coherences which may (or may not) be induced by nuclear motion in the vicinity of a CI, as well as to ab initio simulations which are employed to simulate them.
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".