Ab initio calculation of femtosecond-time-resolved photoelectron spectra of NO2 after excitation to the A-band.
- Tehlar A Laboratory for Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.
- von Conta A Laboratory for Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.
- Arasaki Y Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo-ku, Kyoto 606-8103, Japan.
- Takatsuka K Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo-ku, Kyoto 606-8103, Japan.
- Wörner HJ Laboratory for Physical Chemistry, ETH Zürich, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.
- 2018-07-25
Published in:
- The Journal of chemical physics. - 2018
English
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.
- Language
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- English
- Open access status
- green
- Identifiers
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- DOI 10.1063/1.5029365
- PMID 30037246
- Persistent URL
- https://sonar.ch/global/documents/231527
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