Jones and magnetoelectric birefringence of pure substances — A computational study
Bibliographic record
Abstract
We present the first investigation of condensed-phase effects on the Jones (and magnetoelectric) birefringence of a set of nondipolar (CCl 4 and CS 2 ) and dipolar (nitro- and chloro-benzene) molecules using a recent implementation of the polarizable continuum model for cubic response functions at the time-dependent density-functional level of theory. The condensed-phase calculations have been performed on the neat liquids of the sample molecules using a nonequilibrium solvation scheme to properly account for the solute–solvent interactions in the presence of a frequency-dependent electromagnetic field. It is demonstrated that the condensed-phase effects as modelled by the polarizable continuum model can be substantial, increasing the observable birefringence by more than sixty percent in the case of CCl 4 , and by a factor of more than three for CS 2 . Solvent effects are also substantial for the dipolar molecules, leading to an enhancement by a factor of roughly five for nitrobenzene and by a bit less than 30% for chlorobenzene. Comparison is made with the results of experiment. Our calculated anisotropies confirm that the effect is below current experimental detection limits for CCl 4 and CS 2 . We compute Jones constants of the same order of magnitude as the upper limits given in experiment for nitro- and chlorobenzene.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".