Path-integral Monte Carlo simulation of ν3 vibrational shifts for CO2 in (He)n clusters critically tests the He–CO2 potential energy surface
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Bibliographic record
Abstract
Path-integral Monte Carlo simulations of the nu(3) vibrational band origin frequency shifts of CO(2) in (He)(n) clusters for n=1-40 show that although only the asymmetric-stretch mode of CO(2) is being excited, the effect of the associated change in the average value of Q(1) cannot be ignored. When this fourth degree of freedom is taken into account, the resulting predicted vibrational frequency shifts are in excellent agreement with experiment across this whole range of cluster size. It is also shown that the quality of predictions obtained from simulations on a given potential energy surface can depend significantly on the choice of the analytic function used to represent it.
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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 | 0.000 | 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) | 0.000 | 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 it