Potential-energy curves of the CH radical molecule under spin-orbit coupling
Bibliographic record
Abstract
Potential energy curves for the ground and excited electronic states of the CH radical molecule were calculated employing spin-orbit multiconfiguration quasi-degenerate perturbation theory (SO-MCQDPT). The results of our present SO-MCQDPT calculation for the CH radical molecule indicate that the ground electronic state of X 2Π splits into lower X1 2Π1/2 and higher X2 2Π3/2Ω states. The excited electronic state of a 4Σ– splits into lower a1 4Σ–1/2 and higher a24Σ–3/2, and the excited electronic state of A 2Δ splits into lower A1 2Δ3/2 and higher A2 2Δ5/2. The spin-orbit splittings for the 2S+1Λ states X 2Π, a 4Σ–, and A 2Δ are determined to be 25.963, 0.016, and 0.992 cm–1, respectively. The splittings are in good agreement with the experimental data for X 2Π and A 2Δ , and there are no experimental data for a 4Σ–. The potential-energy curves for all calculated bound states of CH are fitted to an analytical potential-energy function in the large range of R = 0.06–0.55 nm, from which accurate spectroscopic parameters are derived. It is the first time that the eight Ω states (X1 2Π1/2, X2 2Π3/2, a1 4Σ–1/2, a2 4Σ–3/2, A1 2Δ3/2, A2 2Δ5/2, B2Σ–1/2, and C2Σ+1/2) generated from the five valence 2S+1 Λ states (X 2Π , a 4Σ–, A 2Δ, B 2Σ–, and C 2Σ+) among those dissociating up to H(2Sg)+C(1Dg) have been studied theoretically. In addition, the carbon atom was taken as an example to prove the validity of the SO-MCQDPT method. The agreement between calculated and observed spin-orbit coupling is vert good. PACS Nos.: 31.15.aj, 31.15.xh, 71.70.Ej
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| 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) | 0.008 | 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".