Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866918133934063616 |
|---|---|
| author | Jeszenszki, Péter Hollósy, Péter Margócsy, Ádám Mátyus, Edit |
| author_facet | Jeszenszki, Péter Hollósy, Péter Margócsy, Ádám Mátyus, Edit |
| contents | This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic 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$_2$, and triplet H$_3^+$ states and comparison with no-pair Dirac-Coulomb-Breit Hamiltonian energies, numerical results are reported for electronically excited states of the helium dimer, He$_2$, for which the present implementation delivers high-precision magnetic coupling curves necessary for a quantitative understanding of the fine structure of its high-resolution rovibronic spectrum. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_19131 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations Jeszenszki, Péter Hollósy, Péter Margócsy, Ádám Mátyus, Edit Chemical Physics This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic 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$_2$, and triplet H$_3^+$ states and comparison with no-pair Dirac-Coulomb-Breit Hamiltonian energies, numerical results are reported for electronically excited states of the helium dimer, He$_2$, for which the present implementation delivers high-precision magnetic coupling curves necessary for a quantitative understanding of the fine structure of its high-resolution rovibronic spectrum. |
| title | Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2506.19131 |