Spin-Dependent Terms of the Breit-Pauli Hamiltonian Evaluated with an Explicitly Correlated Gaussian Basis Set for Molecular Computations.

Péter Jeszenszki, Péter Hollósy, Ádám Margócsy, Edit Mátyus

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Article in ACS physical chemistry Au, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 authors.

Péter JeszenszkiMTA-ELTE "Momentum" Molecular Quantum Electro-Dynamics Research Group, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary.

Péter HollósyMTA-ELTE "Momentum" Molecular Quantum Electro-Dynamics Research Group, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary.

Ádám MargócsyMTA-ELTE "Momentum" Molecular Quantum Electro-Dynamics Research Group, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary.

Edit MátyusMTA-ELTE "Momentum" Molecular Quantum Electro-Dynamics Research Group, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary.ORCID https://orcid.org/0000-0001-7298-1707

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6 · The paper itself

Abstract

This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the nonrelativistic quantum electrodynamics framework. We report the computation of perturbative corrections using an explicitly correlated Gaussian basis set, which allows high-precision computations for few-electron systems. In addition to numerical tests for triplet Be, triplet H

Indexed as

Breit−Pauli Hamiltonianexplicitly correlated Gaussianspin−orbit couplingspin−spin couplingtriplet H2triplet H3+triplet He2

Identifiers

PMID41340710

DOI10.1021/acsphyschemau.5c00055

PMCPMC12670322

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