Density functional theory calculation of 2p spectra of SiH<sub>4</sub>, PH<sub>3</sub>, H<sub>2</sub>S, HCl, and Ar
Bibliographic record
Abstract
Abstract The method developed recently for prediction of 1s electron spectra is now extended to the 2p spectra of SiH4, PH3, H2S, HCl, and Ar. The method for X‐ray absorption spectra involves the use of ΔEfor the excitation and ionization energies, and application of time‐dependent density functional theory using the exchange‐correlation potential known as statistical average of orbital potentials for the intensities. Additional assumptions and approximations are also made. The best exchange‐correlation functionalExcfor the earlier calculation of ΔEin 1s spectra of C to Ne (namely Perdew–Wang 1986 exchange, combined with Perdew–Wang 1991 correlation) is no longer used in this work on 2p spectra of Si to Ar. Instead, recently testedExcgood for 2p core‐electron binding energies (known as OPTX) for exchange and LYP for correlation, plus scalar zeroth‐order regular approximation is adopted here for the ΔEcalculations. Our calculated X‐ray absorption spectra are generally in good agreement with experiment. Although the predictions for the higher excitations suffer from basis set difficulties, our procedure should be helpful in the interpretation of absorption spectra of 2p electrons of Si to Ar. In addition, we report calculated results for other kinds of electron spectra for SiH4, PH3, H2S, HCl, and Ar, including valence electron ionizations and excitations as well as X‐ray emission. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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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 | 0.000 |
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".