Academic Journal
Multi-reference protocol for (auto)ionization spectra: Application to molecules
| Τίτλος: | Multi-reference protocol for (auto)ionization spectra: Application to molecules |
|---|---|
| Συγγραφείς: | Grell, Gilbert, Bokarev, Sergey I. |
| Συνεισφορές: | Deutsche Forschungsgemeinschaft |
| Πηγή: | The Journal of Chemical Physics ; volume 152, issue 7 ; ISSN 0021-9606 1089-7690 |
| Στοιχεία εκδότη: | AIP Publishing |
| Έτος έκδοσης: | 2020 |
| Περιγραφή: | 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. |
| Τύπος εγγράφου: | article in journal/newspaper |
| Γλώσσα: | English |
| DOI: | 10.1063/1.5142251 |
| DOI: | 10.1063/1.5142251/15569493/074108_1_online.pdf |
| Διαθεσιμότητα: | 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 |
| Αριθμός Καταχώρησης: | edsbas.F4BB6F88 |
| Βάση Δεδομένων: | BASE |
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