Crystal orbital calculation of coupled-perturbed Hartree–Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
Crystal orbital coupled-perturbed Hartree–Fock static and dynamic (hyper)polarizabilities for polydiacetylene (PDA) and polybutatriene (PBT) are computed. Geometry effects have been investigated. The static CPHF/6-31G second-order hyperpolarizability of PBT is 67 times larger than that of PDA using the optimized geometries at the HF/6-31G level. However, this factor is reduced to 17 with the optimized geometries at the MP2/6-311G* level. One of the bond length alternations (BLA), the difference between the single and double bond lengths (S/D), of PDA is the most sensitive factor for the (hyper)polarizabilities. It has been shown from the calculations that a smaller S/D produces a larger polarizability and second-order hyperpolarizability of PDA. Unlike PDA, two different BLAs of PBT are competing to change the values of polarizability and second-order hyperpolarizability. The dynamic second-order hyperpolarizabilities have been checked with the general dispersion expression by fitting the results to a polynomial. Our theoretical results can also be compared with experiment and possible reasons for the discrepancies are addressed.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it