| Online-Ressource |
Verfasst von: | Ruberti, Marco [VerfasserIn]  |
| Yun, R. [VerfasserIn]  |
| Gokhberg, Kirill [VerfasserIn]  |
| Kopelke, Sören [VerfasserIn]  |
| Cederbaum, Lorenz S. [VerfasserIn]  |
| Tarantelli, F. [VerfasserIn]  |
| Averbukh, V. [VerfasserIn]  |
Titel: | Total molecular photoionization cross-sections by algebraic diagrammatic construction-Stieltjes-Lanczos method |
Titelzusatz: | Benchmark calculations |
Verf.angabe: | M. Ruberti, R. Yun, K. Gokhberg, S. Kopelke, L.S. Cederbaum, F. Tarantelli, and V. Averbukh |
E-Jahr: | 2013 |
Jahr: | 10 October 2013 |
Umfang: | 10 S. |
Fussnoten: | Gesehen am 21.01.2022 |
Titel Quelle: | Enthalten in: The journal of chemical physics |
Ort Quelle: | Melville, NY : American Institute of Physics, 1933 |
Jahr Quelle: | 2013 |
Band/Heft Quelle: | 139(2013), 14, Artikel-ID 144107, Seite 1-10 |
ISSN Quelle: | 1089-7690 |
Abstract: | In [K. Gokhberg, V. Vysotskiy, L. S. Cederbaum, L. Storchi, F. Tarantelli, and V. Averbukh, J. Chem. Phys. 130, 064104 (2009)] we introduced a new - ℒ - 2 - L2 - ab initio method for the calculation of total molecular photoionization cross-sections. The method is based on the ab initio description of discretized photoionized molecular states within the many-electron Green's function approach, known as algebraic diagrammatic construction (ADC), and on the application of Stieltjes-Chebyshev moment theory to Lanczos pseudospectra of the ADC electronic Hamiltonian. Here we establish the accuracy of the new technique by comparing the ADC-Lanczos-Stieltjes cross-sections in the valence ionization region to the experimental ones for a series of eight molecules of first row elements: HF, NH3, H2O, CO2, H2CO, CH4, C2H2, and C2H4. We find that the use of the second-order ADC technique [ADC(2)] that includes double electronic excitations leads to a substantial systematic improvement over the first-order method [ADC(1)] and to a good agreement with experiment for photon energies below 80 eV. The use of extended second-order ADC theory [ADC(2)x] leads to a smaller further improvement. Above 80 eV photon energy all three methods lead to significant deviations from the experimental values which we attribute to the use of Gaussian single-electron bases. Our calculations show that the ADC(2)-Lanczos-Stieltjes technique is a reliable and efficient ab initio tool for theoretical prediction of total molecular photo-ionization cross-sections in the valence region. |
DOI: | doi:10.1063/1.4824431 |
URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext ; Verlag: https://doi.org/10.1063/1.4824431 |
| Volltext: https://aip.scitation.org/doi/10.1063/1.4824431 |
| DOI: https://doi.org/10.1063/1.4824431 |
Datenträger: | Online-Ressource |
Sprache: | eng |
K10plus-PPN: | 1786757834 |
Verknüpfungen: | → Zeitschrift |
Total molecular photoionization cross-sections by algebraic diagrammatic construction-Stieltjes-Lanczos method / Ruberti, Marco [VerfasserIn]; 10 October 2013 (Online-Ressource)