| Autor: |
Tehlar, Andres, von Conta, Aaron, Arasaki, Yasuki, Takatsuka, Kazuo, Wörner, Hans Jakob |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 7/21/2018, Vol. 149 Issue 3, pN.PAG-N.PAG, 13p, 1 Chart, 12 Graphs |
| Abstrakt: |
We present calculations of time-dependent photoelectron spectra of NO2 after excitation to the A-band for comparison with extreme-ultraviolet (XUV) time-resolved photoelectron spectroscopy. We employ newly calculated potential energy surfaces of the two lowest-lying coupled 2A′ states obtained from multi-reference configuration-interaction calculations to propagate the photo-excited wave packet using a split-step-operator method. The propagation includes the nonadiabatic coupling of the potential surfaces as well as the explicit interaction with the pump pulse centered at 3.1 eV (400 nm). A semiclassical approach to calculate the time-dependent photoelectron spectrum arising from the ionization to the eight energetically lowest-lying states of the cation allows us to reproduce the static experimental spectrum up to a binding energy of 16 eV and enables direct comparisons with XUV time-resolved photoelectron spectroscopy. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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