engleski

Ab initio simulation of time-resolved photoelectron spectra of B2u(ππ∗)-excited pyrazine from the surface hopping dynamics"

A time-resolved photoelectron spectrum of B2u- excited pyrazine is calculated by combination of surface hopping dynamics and accurate static- exchange DFT approach for the ionization continuum. The agreement with the experimental spectrum is good. The approach employed in this work offers a solid theoretical ground for simulation of any kind of time-resolved electronic spectra.

Pump-probe spectroscopy ; Photoelectron spectroscopy ; Pyrazine ; Surface Hopping

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