High-resolution spectroscopic investigation of the systematic increase of vibrational excitation in water-containing van der Waals complexes
Bibliographic record
Abstract
The in-depth comprehension of intermolecular interactions is fundamental for understanding various physical, biological, and chemical phenomena. Weakly bound complexes serve as reference systems to test this understanding. Those complexes exhibit peculiar intermolecular dynamics such as predissociation, large amplitude motions, and tunneling. Increasing vibrational excitation in such complexes can provide valuable information to characterize these dynamics. The present spectroscopic investigation aims at enriching our knowledge of van der Waals complexes containing a water molecule attached to another atmospherically relevant species, namely a nitrogen molecule or an argon atom. The spectral signatures of these were obtained in the mid and near infrared ranges using two experimental set-ups, located in Louvain-la-Neuve and Calgary (Canada), respectively. In Louvain-la-Neuve, experimental development was undertaken to improve the frequency calibration accuracy and sensitivity of the cavity-based spectrometer named FANTASIO. The combination of these two state-of-the-art unique instruments allowed to systematically increase the vibrational excitation of the OH or OD stretch modes in the N2-water and Ar-water van der Waals complexes, where water refers to H2O or D2O. Specifically, we targeted and obtained original results in the 1OD, 2OH, and 3OD stretch regions. The N2-water spectra were analyzed by considering the feasible tunneling motions inside the complex within the framework of the associated permutation inversion group. A pseudo-diatomic model was used to rationalize the spectral signatures of the Ar-water complex. Additionally, we characterized the intermolecular and predissociation dynamics in each region. The results obtained in this work pose a challenge and provide reference data for future theoretical works. The present investigation, in combination with theoretical works performed by different groups worldwide, could potentially enable the future detection of these complexes in the Earth's atmosphere.
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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) | 0.001 | 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".