Molecular Bonding in an Orbital-Free-Related Density Functional Theory
Bibliographic record
Abstract
A density functional theory based on polymer self-consistent field theory is applied to systems of two atoms in order to show that this approach is capable of predicted molecular bonding. Periodic table elements from hydrogen up to neon are examined and homonuclear diatomic molecules are found to form for H 2, N 2, O 2, and F 2, in agreement with known results. The heteronuclear molecules CO and HF, which are known to exist under ambient conditions, are also found to be stable. Bond lengths for most of these molecules agree with experimental results to within less than 8%, with the exception of O 2 and F 2 which deviate more significantly. The bonding energy for H 2 is given and is within 16% of the known value, but fundamental vibrational frequencies do not agree well with experiment. The main approximations of the theory are very simple and include a Fermi–Amaldi correction to the electron–electron interaction to account for self-interactions and a basic expression for the Pauli potential to account for the exclusion principle. The self-consistent equations are solved in terms of basis functions that encode the cylindrical symmetry of diatomic molecules. Since orbitals are not used, the approach is related to orbital-free density functional theory.
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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 | 0.002 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.002 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.002 | 0.002 |
| Scholarly communication | 0.002 | 0.002 |
| Open science | 0.003 | 0.002 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.004 | 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".