UNIVERSITY OF CALGARY High-Resolution Infrared Spectroscopy of van der Waals Clusters of Nitrous Oxide, Carbon Dioxide and OCS-R Complexes
Bibliographic record
Abstract
Weakly-bound van der Waals complexes containing OCS and various hydrocarbons, and clusters of N2O, and CO2 are studied by means of their rotationally-resolved infrared spectra. Clusters are generated in a pulsed supersonic jet expansion with two slit-shaped nozzles and probed with a tuneable diode laser. Study of OCS-R complexes (R indicates certain hydrocarbons with chain or ring struc-tures) commenced with the study of OCS-acetylene complex in the region of ν1 stretching fundamental of OCS ( ∼ 2060 cm−1). Two bands are observed and assigned to near-parallel and T-shaped isomers of OCS-acetylene. In addition to the normal species, the deuterated isotopic form is also studied. Simple looking bands characteristic of a T-shaped structure are observed for complexes formed between OCS and ethylene, allene, propyne, dimethylacetylene, benzene, and cyclo-octatetraene. All the bands are observed to be red-shifted from the OCS monomer ν1 frequency. Infrared bands in the CO2 ν3 region ( ∼ 2350 cm −1) are assigned to carbon dioxide clusters, (CO2)N, with N = 6, 7, 9, 10, 11, 12, and 13. Assignments are aided by cluster calculations using two reliable CO2 intermolecular potential functions. These are the largest molecular clusters studied by infrared spectroscopy with rotational resolution. Two highly symmetric isomers with S6 and S4 symmetries are observed for (CO2)6. (CO2)13 is also symmetric with S6 symmetry, but all the remaining clusters are asymmetric tops. The bands have increasing blue-shifts with increasing cluster size, similar to predictions of resonant dipole-dipole model but considerably larger in magnitude. N2O tetramer is studied in the region of N2O ν1 fundamental ( ∼ 2220 cm −1). The pre-viously observed oblate isomer of (N2O)4 is studied with considerably higher resolution. Isotopic substitution has confirmed a structure with D2d symmetry for this isomer. In addi-
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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 | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 0.001 |
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".