Efficient configuration-interaction models for photoionization of molecular dimers
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866910395373977600 |
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| author | Ruivo, Julio C Meltzer, Thomas Harvey, Alex G Benda, Jakub Mašín, Zdeněk |
| author_facet | Ruivo, Julio C Meltzer, Thomas Harvey, Alex G Benda, Jakub Mašín, Zdeněk |
| contents | We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space (ORMAS) approach. We show that ORMAS is a highly efficient choice for calculating photoionization observables, yielding results that are in excellent agreement with those obtained using the much more demanding configuration-interaction method, Complete Active Space (CAS). We demonstrate that models incorporating single and double (SD) excitations with respect to the Hartree-Fock configuration provide good agreement with experimental data. The approach developed here can be readily applied to study photoionization in complex molecular systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_01460 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Efficient configuration-interaction models for photoionization of molecular dimers Ruivo, Julio C Meltzer, Thomas Harvey, Alex G Benda, Jakub Mašín, Zdeněk Chemical Physics Atomic Physics We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space (ORMAS) approach. We show that ORMAS is a highly efficient choice for calculating photoionization observables, yielding results that are in excellent agreement with those obtained using the much more demanding configuration-interaction method, Complete Active Space (CAS). We demonstrate that models incorporating single and double (SD) excitations with respect to the Hartree-Fock configuration provide good agreement with experimental data. The approach developed here can be readily applied to study photoionization in complex molecular systems. |
| title | Efficient configuration-interaction models for photoionization of molecular dimers |
| topic | Chemical Physics Atomic Physics |
| url | https://arxiv.org/abs/2404.01460 |