Calculated rotational and vibrational <i>g</i> factors of LiH X <sup>1</sup>Σ<sup>+</sup> and evaluation of parameters in radial functions from rotational and vibration‐rotational spectra
Bibliographic record
Abstract
Abstract The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis functions, these calculations yielded also the rotational g factor, the electric dipolar moment, and its gradient with internuclear distance for LiH in its electronic ground state X 1Σ+. The vibrational g factor gv exhibits a pronounced minimum near internuclear distance R = 3.65 × 10−10 m; the derivative of electric dipolar moment and the nonadiabatic matrix element coupling the electronic ground state to the first electronically excited state exhibit extrema near the same location that is also near the avoided crossing of the curves for potential energy for the electronic ground state and excited state A 1Σ+. The irreducible contribution g (R) to the rotational g factor increases monotonically over the calculated domain, whereas the irreducible contribution g (R) to the vibrational g factor has a minimum at the same location as that of gv itself. From these calculated radial functions, we derived values of the rotational g factor and electric dipolar moment for LiH in vibrational states v = 0 and 1, and the corresponding rotational dependences, in satisfactory agreement with experimental values. These calculated data of rotational g factor served as constraints in new fits of 1000 vibration‐rotational spectral data of LiH in four isotopic variants, which yield estimates of adiabatic corrections for comparison with published data and of the vibrational g factor for comparison with our calculated results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 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) | 0.002 | 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 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".