Structure and Electron Detachment Energies of Al<sub>3</sub>P <sup>-</sup> and Al<sub>3</sub>P<sub>3</sub><sup>-</sup>
Bibliographic record
Abstract
An attempt is made to assign several of the peaks observed in the anion photodetachment photoelectron spectra of Al 3 P - and Al 3 P 3 - reported by Gómez, Taylor and Neumark [ J. Phys. Chem. A 2001, 105, 6886]. For the Al 3 P/Al 3 P - system, equilibrium geometries and harmonic vibrational frequencies are computed for several low-lying electronic states of the neutral molecule and the anion at the B3LYP, MP2, and CCSD(T) levels of theory using the 6-311+G( 2df ) one-particle basis set. Al 3 P - has a 2 B 2 ( C 2 v ) ground state, whereas a near degeneracy is found between the 1 A 1 ( C 3 v ) and 1 A 1 ( C 2 v ) states of the Al 3 P molecule. The assignment of the Al 3 P - electron detachment spectrum is based on transitions from the 2 B 2 ( C 2 v ) ground state of the anion to neutral states with the same C 2 v geometry. On the other hand, the adiabatic electron affinity (AEA) of Al 3 P is computed as the difference in the total energies of the 2 B 2 ( C 2 v ) ground state of the anion and the 1 A 1 ( C 3 v ) ground state of the neutral. Its value is 1.76 eV at the CCSD(T) level. A value of 2.051 ± 0.020 eV reported as the AEA of Al 3 P in the photoelectron study is assigned to the energy difference between the zero point vibrational levels of the 2 B 2 ( C 2 v ) state of the anion and 1 A 1 ( C 2 v ) state of the neutral. In the case of the Al 3 P 3 - / Al 3 P 3 system, the smallest basis set used is 6-311+G( d ) and the largest is 6-311+G( 3df ). The anion has a 2 A 1 ‘ ( D 3 h ) ground state that is well separated from other states, whereas, the 1 A 1 ‘ ( D 3 h ) and the 1 A‘ ( C s ) states of the neutral have almost the same energy. Vertical electron detachment energies (VEDE) computed for transitions originating from the 2 A 1 ‘ ground state of the anion to neutral states with the D 3 h geometry are in very good agreement with the experimental photoelectron data. Assuming a 1 A 1 ‘ ( D 3 h ) ground state, the AEA of Al 3 P 3 is computed to be 2.39 eV at the CCSD(T) level. For a 1 A‘ (C s ) ground state, a value of 2.46 eV is obtained at the same level of theory. The experimental AEA of Al 3 P 3 obtained from the photoelectron study is 2.450 ± 0.020 eV.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.002 |
| 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".