Dimers of alkaline earth metal halide radicals, (MX)2 (M=Be, Mg, Ca; X=F, Cl): A theoretical study
Bibliographic record
Abstract
Alkaline earth metal halide radical dimers, (MX)2 (M=Be, Mg, Ca and X=F, Cl) have not yet been observed experimentally and their existence could be doubted since MX is known to disproportionate in the bulk. We study the (MX)2 species using DFT and MP2 methods and show that they are either thermodynamically or kinetically stable with respect to various reactions including disproportionation. Energetics, geometries, and vibrational frequencies of singlet and triplet equilibrium structures and some transition states are calculated. The ground states of (MX)2 are all singlet except (CaF)2 which is triplet and, with the possible exception of (CaF)2, the ground states have a rhombic structure in which the X atoms are shared equally with each M atom. The ionization potentials of the (MX)2 species are significantly lower than those of the corresponding MX species suggesting that their chemistry may be significantly different.
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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 | 0.001 | 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".