| Autor: |
Ruivo, Julio C, Meltzer, Thomas, Harvey, Alex G, Benda, Jakub, Mašín, Zdeněk |
| Rok vydání: |
2024 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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