An ab Initio and Density Functional Study of Al<sub>3</sub>As, Al<sub>3</sub>As<sup>-</sup>, AlAs<sub>3</sub>, and AlAs<sub>3</sub><sup>-</sup>
Bibliographic record
Abstract
The low-lying electronic states of Al 3 As, AlAs 3, and the corresponding anions have been studied at the B3LYP and CCSD(T) levels using the 6-311+G( 2df ) one-particle basis set. The ground electronic states of Al 3 As - and Al 3 As have a cyclic planar C 2 v geometry. A 1 A 1 -( C 3 v ) state is located 0.2 eV above the 1 A 1 -( C 2 v ) ground state of Al 3 As. For AlAs 3, a near degeneracy is found between the 1 A 1 ( C 2 v ) and the 1 A‘ ( C s ) lowest states while the anion, AlAs -, has a 2 A‘ ( C s ) ground state. The adiabatic electron affinities of Al 3 As and AlAs 3 are calculated to be 1.8 and 1.9 eV, respectively. Electron detachment energies computed for the anions and the harmonic vibrational frequencies of both the anions and the neutral molecules are presented and discussed. It is anticipated that the computed data will aid future analysis and the interpretation of experimental photoelectron photodetachment spectra of these systems.
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 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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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".