Possible Reaction Pathway of HN<sub>3</sub> + N<sub>5</sub><sup>+</sup> and Stability of the Products' Isomers
Bibliographic record
Abstract
The potential energy surfaces of N 8 H + involving the synthesis pathway of N 5 + + HN 3 → N 8 H +, the isomerization of ortho-N 8 H + → int-N 8 H +, and the decomposition reaction of int-N 8 H + → N 2 H + + 3N 2 were investigated. The structures were optimized by hybrid density functional theory. Relative energies were also calculated using second-order configuration interaction with single and double excitations. The barrier heights of the synthesis pathway in the forward and reverse directions were predicted to be 32.4 and 26.4 kcal/mol, and those of the isomerization and decomposition reactions were 64.9 and 65.3 kcal/mol at the QCISD/6-311++G** level, respectively. A calculation of rate constants for the synthesis and dissociation pathways of N 8 H + ( C S ) was done by the variational transition state theory. The electron densities of species involved in the potential energy surface were calculated and analyzed. The results will provide data for the design of high-energy density materials.
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How this classification was reachedexpand
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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".