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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2503.15462 |
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| _version_ | 1866915482232160256 |
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| author | Pak, Sarah Dada, Muhammed A. Govind, Niranjan Nascimento, Daniel R. |
| author_facet | Pak, Sarah Dada, Muhammed A. Govind, Niranjan Nascimento, Daniel R. |
| contents | Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is challenging due to the significant influence of spin-orbit and multiplet effects. While scalar-relativistic effects can be incorporated at minimal computational cost, accounting for spin-orbit interactions requires more complex computational frameworks. In this work, we develop and apply the state-interaction approach, incorporating relativistic effects using the ZORA-Kohn-Sham Hamiltonian, to simulate near-edge soft X-ray absorption spectra for closed-shell transition metal complexes. The computed spin-orbit splittings closely match those obtained from more rigorous methods. This approach provides a practical and cost-effective alternative to more rigorous two-component methods, making it particularly valuable for large-scale calculations and applications such as resonant inelastic X-ray scattering simulations, where capturing a large number of excited states is essential. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_15462 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes Pak, Sarah Dada, Muhammed A. Govind, Niranjan Nascimento, Daniel R. Chemical Physics Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is challenging due to the significant influence of spin-orbit and multiplet effects. While scalar-relativistic effects can be incorporated at minimal computational cost, accounting for spin-orbit interactions requires more complex computational frameworks. In this work, we develop and apply the state-interaction approach, incorporating relativistic effects using the ZORA-Kohn-Sham Hamiltonian, to simulate near-edge soft X-ray absorption spectra for closed-shell transition metal complexes. The computed spin-orbit splittings closely match those obtained from more rigorous methods. This approach provides a practical and cost-effective alternative to more rigorous two-component methods, making it particularly valuable for large-scale calculations and applications such as resonant inelastic X-ray scattering simulations, where capturing a large number of excited states is essential. |
| title | Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2503.15462 |