Nonperturbative time-dependent density-functional theory of ionization and harmonic generation in OCS and CS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>molecules with ultrashort intense laser pulses: Intensity and orientational effects
Bibliographic record
Abstract
Molecular high-order harmonic generation (MHOHG) and molecular orbital ionization rates are calculated for the nonsymmetric OCS and symmetric CS${}_{2}$ molecules using numerical solutions of Kohn-Sham (KS) equations of time-dependent density functional theory in the nonlinear nonperturbative regime of laser-molecule interactions for different laser-molecule orientations and intensities. It is found that the ionization of inner-shell KS molecular orbitals contributes significantly to the ionization and MHOHG processes for intensities I \ensuremath{\ge} 3.5 \ifmmode\times\else\texttimes\fi{} 10${}^{14}$ W/cm${}^{2}$. Ionization rate maxima correspond to the alignment of maximum KS orbital densities with the laser pulse polarization instead of orbital ionization potentials. Furthermore, degeneracies of orbitals are removed as a function of laser-molecule angle, thus affecting ionization rates, the MHOHG spectra, and their polarizations, the latter allowing for identifying inner-orbital ionization.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 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 | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".