Complexes of H <sub>2</sub> with second to fourth row AH <sub>n</sub> hydrides. AH <sub>n+2</sub> molecules
Bibliographic record
Abstract
CCSD(T)/aug-cc-pVQZ results for structures, dissociation energies and harmonic vibrational frequencies have been obtained for AHn-H2 complexes, where A are second, third and fourth row main-group atoms. The largest dissociation energies were found for BH3-H2 (2061.5 cm−1), AlH3-H2 (987.4 cm−1) and GaH3-H2 (1445.6 cm−1). Large dissociation energies were also found for H2 complexes with the metal hydrides LiH (760.4 cm−1), CaH2 (747.4 cm−1) and MgH2 (399.7 cm−1). Metal hydrides are used for hydrogen storage. Stable structures were obtained for the AHn+2 molecules PH5, AsH5, SH4, SeH4, ClH3 and BrH3. No stable molecular structure could be found for CaH4 or GeH6. The harmonic vibrational frequency of H2 in BH3-H2 is red-shifted by 801 cm−1 while the BH3 frequencies are red-shifted by up to 44 cm−1 and blue-shifted by up to 32 cm−1. Large red shifts are also seen for the H2 frequencies of LiH-H2, KH-H2, MgH2-H2, CaH2-H2, AlH3-H2 and GaH3-H2.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.014 | 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".