Time-dependent wave-packet approach to the excited-state intramolecular proton transfer based on relaxed potential energy surfaces of benzimidazole molecule
Bibliographic record
Abstract
The wave-packet dynamical approach was used to investigate the excited-state intramolecular proton transfer (PT) of 5′-amino-2-(2′-hydroxyphenyl) benzimidazole (P1) based on the relaxed potential surfaces. For the involved PT process of P1 molecule, the quantum chemical calculation shows that relative to the ground state S0 with a single potential well, the excited state S1 with a double potential well can give much dynamical information. It is also found that because of the existence of a shallow potential barrier on the excited state S1, the PT in it is much easier than that in the ground state S0. When a laser field is used to pump the wave packet and induce the PT process, the external field parameters, such as the frequency and the envelope, also have influences on the PT process because of the impact of both pump time and the energy gap between two states. This kind of external field effect on the PT process gives a specific perspective to examine its dynamical mechanism and provides a reference for exploring the light-induced biophysical processes.
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.
How this classification was reachedexpand
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".