Electron Dynamics of Resonant Excitation of Water molecule using RT-TDDFT (Animation)
Channel: Phys Whiz
Date: 2022-08-06

Visualization of the electron dynamics of the gas-phase water molecule under monochromatic laser pulses tuned to the first two transitions using real time-time dependent density functional theory (RT-TDDFT) as implemented within the TURBOMOLE program package.

The absorption spectra were calculated using a weak Gaussian-like kick function/perturbation.

The orbitals involved in transition were determined using LR-TDDFT.

The visualizations were created using a developer version of CrysX-3D Viewer and the frames/images were stitched together via ffmpeg.

Finally, all the individual videos and images were compiled into one video using the Microsoft Clipchamp-Video Editor app.

All the calculations were performed at the PBE/def2-TZVPD level.

I will be making a detailed tutorial on how to create such an animation soon. So subscribe to the channel and turn on the post notifications to stay updated.