ArticleJournal of chemical theory and computation2024
Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 10 citations in OpenAlex.
- Non-adiabatic effects in the photodissociation of HPhysical chemistry chemical physics : PCCP · 2026Article
- Spin-Orbit-Induced Nonadiabatic Dynamics: An Exact Ω Representation.Journal of chemical theory and computation · 2026Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Exact Rovibronic Equivalence of the Adiabatic and Diabatic Representations ofJournal of computational chemistry · 2025Article
- Theoretical investigation of the APhysical chemistry chemical physics : PCCP · 2025Article
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4 authors at 1 institution in 1 country.
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Abstract
The (time-independent) Schrödinger equation for atomistic systems is solved by using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. In cases where interactions between electronic states become important, the associated nonadiabatic effects are taken into account via derivative couplings (DDRs), also known as nonadiabatic couplings (NACs). For diatomic molecules, the corresponding PECs in the adiabatic representation are characterized by avoided crossings. The alternative to the adiabatic approach is the diabatic representation obtained via a unitary transformation of the adiabatic states by minimizing the DDRs. For diatomics, the diabatic representation has zero DDR and nondiagonal diabatic couplings ensue. The two representations are fully equivalent and so should be the rovibronic energies and wave functions, which result from the solution of the corresponding Schrödinger equations. We demonstrate (for the first time) the numerical equivalence between the adiabatic and diabatic rovibronic calculations of diatomic molecules using the
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