Evaluation of Ionic Mobilities by Coupling the Scattering on Atoms and on Electron Density
Bibliographic record
Abstract
A recently developed method to calculate gas-phase mobilities by scattering on electron density isosurfaces (SEDI) has been applied to carbon cluster ions. The investigation has covered species belonging to all major structural families identified in drift tube studies (chains, monocyclic and bicyclic rings, graphite sheets, and fullerenes). Relative cross sections of C n - and C n + predicted by SEDI are in excellent agreement with the measurements across a wide range of cluster sizes and shapes. However, absolute values could not be fit for either charge state. This happens because SEDI ignores the long-range ion−buffer gas interaction known to be important for many systems including carbon clusters. To overcome this problem, we propose a new technique to evaluate mobilities by coupling SEDI with trajectory calculations. This approach allows one to introduce the repulsive interaction accurately and still account for the attractive part of the potential. This hybrid SEDI−TC treatment has been found substantially superior to all models previously described in reproducing both absolute and relative mobilities of C n anions and cations.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 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) | 0.000 | 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 teacher head, 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".