Potential energy surface and rovibrational bound states of the H<sub>2</sub>–C<sub>3</sub>N<sup>−</sup> van der Waals complex
Bibliographic record
Abstract
Since their recent detection in the interstellar medium, anions have raised the question of their possible mechanisms of formation, destruction and excitation. This requires knowledge of their interaction with the most abundant interstellar species. In the present work, a four dimensional rigid rotor model of the potential energy surface is developed for the collision of C3N- with H2. Ab initio calculations are performed with explicitly-correlated coupled-cluster theory via CCSD(T)-F12/aug-cc-pVTZ. Two linear equilibrium structures are found, different in the orientation of C3N-. Two more equilibrium structures, symmetrically equivalent, are obtained by the permutation of H atoms. The vibrational dynamics is mainly controlled by the considerable difference between the two bending frequencies that correspond to the hindered rotations of C3N- and H2. This arises from the potential energy surface which is soft for rotation of C3N- and stiff for rotation of H2, and also from the large difference in mass between both monomers. Although a high potential barrier prevents the rotation of H2, a significant tunneling effect is observed which causes a splitting in the degenerate energy levels. On the contrary, the rotation of C3N- is allowed since the energy of the saddle points is lower than the energy of the bound states, but the wavefunctions remain localized around each linear structure unless a large excitation energy is available.
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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 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.002 | 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".