Photoionization cross sections and photoelectron angular distributions of molecules with XCHEM-2.0
The XCHEM code was introduced in 2017 [1] to provide an accurate description of electron correlation and exchange in the electronic continuum of molecules at the same level as complete or restricted active-space self-consistent field (CASSCF or RASSCF) methods. This has allowed for an accurate descr...
| Authors: | , , , , |
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| Format: | article |
| Publication Date: | 2023 |
| Country: | España |
| Institution: | Universidad Autónoma de Madrid |
| Repository: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Language: | English |
| OAI Identifier: | oai:repositorio.uam.es:10486/709396 |
| Online Access: | http://hdl.handle.net/10486/709396 https://dx.doi.org/10.1016/j.cpc.2023.109033 |
| Access Level: | Open access |
| Keyword: | Molecular photoionization Feshbach resonances Molecular-frame photoelectron angular distributions Asymmetry parameters Química |
| Summary: | The XCHEM code was introduced in 2017 [1] to provide an accurate description of electron correlation and exchange in the electronic continuum of molecules at the same level as complete or restricted active-space self-consistent field (CASSCF or RASSCF) methods. This has allowed for an accurate description of molecular photoionization in the region of Feshbach resonances, shake up processes in which ionization is accompanied by excitation of one or several of the remaining electrons, and interchannel couplings. The success of XCHEM for small molecules has led us to improve its performance in several aspects, which now allows for the description of resonant molecular photoionization in larger systems. In addition, we have incorporated the possibility to calculate photoelectron angular distributions in the laboratory and molecular frames, which are essential to interpret angularly resolved photoionization experiments. Here we show its performance in the N2 and pyrazine molecules. The new version of the code, XCHEM-2.0, is freely available at https://gitlab.com/xchem/xchem_ public |
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