The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study
Bibliographic record
Abstract
The ground state and low-lying excited states of the CCCN radical and its ions have been investigated systematically using the complete active space self-consistent field (CASSCF) and multi-configuration second-order perturbation theory (CASPT2) methods in conjunction with the ANO-RCC-TZP basis set. The calculated results show that the state 12Σ+ has the lowest CASPT2 energy among the electronic states. By means of the geometric optimization of this radical, it could be found that the molecule exhibits linear structure, with the bond lengths R1 = 1.214 Å, R2 = 1.363 Å, R3 = 1.162 Å, which are very close to the experimental values. The calculated vertical excitation energies and the corresponding oscillator strengths show that there are three relatively strong peaks at energies 0.63, 4.04, and 5.49 eV, which correspond to the transitions 12Σ+ → 12Π, 12Σ+ → 22Π, and 12Σ+ → 22Σ+, respectively. Additionally, the electronic configuration and the harmonic vibration frequencies of each state are also investigated.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 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".