Academic Journal
Multi-reference protocol for (auto)ionization spectra: Application to molecules
| Title: | Multi-reference protocol for (auto)ionization spectra: Application to molecules |
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| Authors: | Grell, Gilbert, Bokarev, Sergey I. |
| Contributors: | Deutsche Forschungsgemeinschaft |
| Source: | The Journal of Chemical Physics ; volume 152, issue 7 ; ISSN 0021-9606 1089-7690 |
| Publisher Information: | AIP Publishing |
| Publication Year: | 2020 |
| Description: | We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way by solving the radial Schrödinger equation with a spherically averaged molecular potential. Different approximations to the Auger transition matrix element and, in particular, the one-center approximation are thoroughly tested against experimental data for the CH4, O2, NO2, and pyrimidine molecules. In general, this approach appears to estimate the shape of the photoelectron and autoionization spectra as well as the total Auger decay rates with reasonable accuracy, allowing for the interpretation of experimental results. |
| Document Type: | article in journal/newspaper |
| Language: | English |
| DOI: | 10.1063/1.5142251 |
| DOI: | 10.1063/1.5142251/15569493/074108_1_online.pdf |
| Availability: | https://doi.org/10.1063/1.5142251 https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.5142251/15569493/074108_1_online.pdf |
| Accession Number: | edsbas.F4BB6F88 |
| Database: | BASE |
| DOI: | 10.1063/1.5142251 |
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