ArticleJournal of computational chemistry2025
Exact Rovibronic Equivalence of the Adiabatic and Diabatic Representations of
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
2 citing papers in PubMed.
- Spin-Orbit-Induced Nonadiabatic Dynamics: An Exact Ω Representation.Journal of chemical theory and computation · 2026Article
- Exact Rovibronic Equivalence of the Adiabatic and Diabatic Representations ofJournal of computational chemistry · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
The Born-Oppenheimer approximation assumes nuclear motion evolves on single, uncoupled potential energy surfaces, widely used to solve the time-independent Schrödinger equation for atomistic systems. However, for near-degenerate same-symmetry electronic states, avoided crossings in the potential energy curves occur and non-adiabatic couplings (NACs) become significant. In such cases, the adiabatic approximation is unsuitable for high-resolution spectroscopy. A unitary transformation to the diabatic representation can eliminate NACs, resulting in smooth molecular property curves that may cross. Computing this adiabatic-to-diabatic transformation (AtDT) is desirable but non-analytic for multi-state coupled systems, necessitating numerical solutions. It remains unclear if current methods yield numerically exact AtDTs ensuring rovibronic energy level equivalence between adiabatic and diabatic pictures. We demonstrate (for the first time) numerically exact equivalence of adiabatic and diabatic representations for
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.