Bibliographic record
Abstract
The photoelectron spectrum of a molecule displays the kinetic energy distribution of the ejected photoelectron by monochromatic radiation. From the fine structure on a photoelectron band, valuable information about the bonding properties of both the molecule and its cation, and the ionic geometry can be obtained. The work described in this thesis falls into two main parts. The first is concerned with the quantitative application of the Franck-Condon principle to group VI hydrides, nitrous oxide and dihaloethylenes, by which the geometries of their molecular ions were obtained. An iterative method was devised to facilitate the computational procedure. The second part of this thesis contains the results of photoelectron spectroscopic studies on several halogenated molecules, viz. fluorotribromo-methane, fluorotrichloromethane, 1,2-dichloro-, 1,2 dibromo-, and 1,2 diiodo-ethanes and their perfluoro derivatives, 1,2 bromochloroethane, 1,2-dibromo-1,1-difluoroethane, cis and trans 1,2 difluoroethylenes, and 1,2 dibromo-cyclohexane. One electron models including spin orbital coupling, and through bond and through space interactions, are applied to most of these molecules as well as the dichloro-, dibromo-, and diiodoethylenes. The NMR chemical shifts, nuclear quadrupole coupling constants, electronegativity of the halogen atom and the force constants of the molecules studied are discussed in the light of the calculated molecular orbital parameters.
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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".