VUV-induced dynamics of the electronically excited C2D4 molecule in a single-color pump-probe experiment

Schepp, Oliver; Baumann, Arne; Wieland, Marek; Azima, Armin; Drescher, Markus

doi:10.1016/j.cpletx.2019.100024

Cited by 2 publications

(2 citation statements)

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“…The calculated ΔSCF vertical excitation compares well to the experimentally reported ππ* electronic excitation reported at ∼6.2 eV 123−125 and at 7.7 eV. 126,127 At all three examined levels of theory, the calculated V states are of the same nature, corresponding to the electronic density reduction in the CC region, while in terms of molecular orbitals (KS orbitals at the DFT level) all have the highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) transfer as their most dominant contribution. The reduction of the electron density in the V state makes the torsion of the CC bond energetically favorable.…”

Section: Resultssupporting

confidence: 82%

“…35 It is worth mentioning that a very good agreement with the singlet excited electronic state energies calculated with the RO-KS method was obtained. The calculated ∆SCF vertical excitation compares well to the experimentally reported ππ * electronic excitation reported at ∼6.2 eV 123-125 and at 7.7 eV 126,127 . typically cannot reproduce at these geometries.…”

Section: Diimidesupporting

confidence: 83%

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Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems

Mališ

Luber

2020

J. Chem. Theory Comput.

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We present an efficient approach for surface hopping-based nonadiabatic dynamics in the condensed phase. For the systems studied, a restricted Kohn-Sham orbital formulation of the delta self-consistent field (ΔSCF) method was used for efficient calculation of excited electronic states. Timedependent density functional theory (DFT) is applied to aid excited-state SCF convergence and provide guess electronic state densities. Aside from that the Landau-Zener procedure simplifies the surface hopping between electronic states. By utilizing the combined Gaussian and plane waves approach with periodic boundary conditions the method is easily applicable to full atomistic DFT simulations of condensedphase systems and was used to study the nonradiative deactivation mechanism of photoexcited diimide in water solution.

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Section: Resultssupporting

confidence: 82%