Ne<sub>3</sub>−NH<sub>3</sub> van der Waals Tetramer: Rotational Spectra and ab Initio Study of the Microsolvation of NH<sub>3</sub> with Rare Gas Atoms
Bibliographic record
Abstract
Microwave rotational spectra of eleven isotopomers of the Ne(3)-NH(3) van der Waals tetramer were measured using a pulsed jet, Balle-Flygare type Fourier transform microwave spectrometer. The transitions measured fall between 4 and 17 GHz and correspond to the ground internal rotor state of the weakly bound complex. The (20)Ne(3)- and (22)Ne(3)-containing species are symmetric top molecules while the mixed (20)Ne(2)(22)Ne- and (20)Ne(22)Ne(2)-isotopomers are asymmetric tops. For each of the deuterium-containing isotopomers, a tunneling splitting was observed due to the inversion of NH(3) within the tetramer. The (14)N nuclear quadrupole hyperfine structures were resolved and included in the spectroscopic fits of the various isotopomers. The rotational constants obtained from the fits were used to estimate the van der Waals bond lengths of the tetramer while the (14)N nuclear quadrupole coupling contants and the observed inversion tunneling splittings provided information about the internal dynamics of the NH(3) moiety. The experimental results were complemented by the construction of three ab initio potential energy surfaces [CCSD(T)] for the Ne(3)-NH(3) complex, each corresponding to a different internal geometry of NH(3) ( 90 degree angle HNH = 106.67 degrees, 90 degree angle HNH = 113.34 degrees, and 90 degree angle HNH = 120.00 degrees ). The topologies of the surfaces are related to the structures and dynamics of the tetramer. Extensive comparisons are made between the results obtained for the Ne(3)-NH(3) tetramer in this work and previous experimental and ab initio studies of related Rg(n)-NH(3) van der Waals clusters.
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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".