Bibliographic record
Abstract
In nuclear magneto-optic spectroscopy, effects of nuclear magnetization are detected in light passing through a sample containing spin-polarized nuclei. An optical analogue of nuclear magnetic resonance (NMR) chemical shift has been predicted and observed in the nuclear spin optical rotation of linearly polarized light propagating parallel to the nuclear magnetization. A recently proposed magneto-optic analogue of the NMR spin-spin coupling, the nuclear spin-induced Cotton-Mouton (NSCM) effect entails an ellipticity induced to linearly polarized light when passing through a medium with the nuclear spins polarized in a direction perpendicular to the light beam. Here we present a first-principles electronic structure formulation of NSCM in terms of response theory as well as ab initio and density-functional theory calculations for small molecules. The roles of basis set (we use completeness-optimized sets), electron correlation, and relativistic effects are discussed. It is found that the explicitly temperature-dependent contribution to NSCM, arising from the partial orientation of the molecules due to the nuclear magnetization, typically dominates the effect. This part of NSCM is proportional to the tensor product of molecular polarizability and the NMR direct dipolar coupling tensor. Hence, NSCM provides a means of investigating the dipolar coupling and, thus, molecular structure in a formally isotropic medium. Overall ellipticities of the order of magnitude of 10(-8)...10(-7) rad/(M cm) are predicted for fully polarized nuclei. These should be detectable with modern instrumentation in the Voigt setup.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".