Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N<sub>4</sub>H<sub>2</sub>F<sup>+</sup>
Bibliographic record
Abstract
The relevant parts of the potential energy surfaces of nitrogen-rich ion involving the synthesis and dissociation reaction pathways of N 4 H 2 F + (isomer 2 ) and the isomerization reactions of N 4 H 2 F + isomers were investigated. Eight isomers and five transition state structures were optimized by Hartree−Fork, hybrid density functional theory, and MP2 methods. The barriers of synthesis and dissociation reactions for isomer 2 were predicted to be 68.2, 69.3, and 53.8 kcal/mol and 11.8, 30.8, and 25.8 kcal/mol corrected by zero-point vibrational energy at the above-mentioned three levels, respectively. The experimental synthesis of isomer 2 is a challenge because of the high barrier and exothermicity. However, in condensed phase using catalysts, it is perhaps feasible. The exothermicity of isomer 2 for the first step of dissociation is 48.4 kcal/mol, and isomer 2 is 134.1 kcal/mol higher than that of N 2 H + + HF + N 2 at the MP2 level. The high oxidative property of the F atom, contained in the ion N 4 H 2 F +, marks this cation as a high effectiveness high energy density material when combined with an appropriate energetic anion. In addition, the results involving the structures and stability of N 4 H 2 F + isomers were also reported.
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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 | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 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".