A new four-dimensional <i>ab initio</i> potential energy surface for N2O–He and vibrational band origin shifts for the N2O–He<i>N</i> clusters with <i>N</i> = 1–40
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Bibliographic record
Abstract
A new four-dimensional ab initio potential energy surface for N(2)O-He is constructed at the CCSD(T) level with an aug-cc-pVQZ basis set together with bond functions. The vibrational coordinates Q(1) and Q(3) of N(2)O are explicitly included, due to the strong coupling between the symmetric and asymmetric stretches of N(2)O. A global potential energy surface is obtained by fitting the original potential points to a four-dimensional Morse∕long range (MLR) analytical form. In the fitting, the ab initio noise in the long range region of the potential is smoothed over by theoretically fixed long range parameters. Two-dimensional intermolecular potentials for both the ground and the excited υ(3) states of N(2)O are then constructed by vibrationally averaging the four-dimensional potential. Based on the two-dimensional potentials, we use the path integral Monte Carlo algorithm to calculate the vibrational band origin shifts for the N(2)O-He(N) clusters using a first order perturbation theory estimate. The calculated shifts agree reasonably well with the experimental values and reproduce the evolution tendency from dimer to large clusters.
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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 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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