Ground and first‐excited global potential energy surfaces of the H<sub>2</sub>O<sup>+</sup>He complex: Predictions of ion mobilities
Bibliographic record
Abstract
Abstract Ion mobilities of H2O+ drifting in helium are calculated and compared with experiment. These calculations employ global potential energy surfaces of the H2O+–He complex, which in the present case were calculated ab initio at the unrestricted MP2 level of theory using a basis set of aug‐cc‐pVTZ quality, and treating the ion as a rigid body. Details are presented of the general characteristics of both the ground and first‐excited electronic states of the complex. Although only the ground‐state surface was used for the mobility calculations, the ab initio determination of the ground state necessitated the inclusion of the first‐excited state owing to the presence of a crossing between the two. This crossing is also described. Mobilities calculated from the global surfaces are in good agreement with experiment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 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".