Potential energy surfaces in Coulomb explosion of polyatomic molecules: Benzene and cyclohexane trications and acetylene dication
Bibliographic record
Abstract
Abstract We report density functional and ab initio calculations of potential energy surfaces (PES) for benzene and cyclohexane trications relevant to the Coulomb explosion mechanisms of C6H6 and C6H12. Numerous isomerization and dissociation mechanisms on these PES have been considered, and the products most favorable thermodynamically and kinetically have been predicted. We also demonstrate applications of RRKM theory to the calculation of product branching ratios in decomposition of multiply charged cations. Significant common features of PES related to Coulomb explosion experiments on hydrocarbon molecules have been described. Calculations along minimal energy reaction paths for some representative isomerization and dissociation channels have been carried out in the presence of strong external electric field for C6H and C2H and the influence of the field on molecular orientation and PES have been analyzed. The results show that proton mobility in nonaromatic hydrocarbon cations is high due to nearly zero barriers for the H+ migrations. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".