Simulated trajectories of a molecular switch based on norbornadiene

This dataset contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photorelaxation dynamics of a representative photoswitch based on norbornadiene. The nuclear wavepacket of the molecule is represented by an ensemble of 100 trajectories, which are numbered trajectory_0001.xyz to trajectory_0100.xyz. Each trajectory is formatted as a standard XYZ file, and it can be viewed with molecular editing software such as Jmol, GDIS, or VMD. The atomic coordinates are given in units of Ångström. Each trajectory was propagated for a period of 600 fs with a time step was 0.5 fs.

Each trajectory is accompanied by a CSV file (trajectory_0001_state_energies.csv, etc.) which contains information on the state energies during the given trajectory. The first line is a header: "t(fs) E0(Eh) E1(Eh) E2(Eh) Ecur(Eh) Etot(Eh)". The subsequent lines give the time t (in femtoseconds), the energies of states S0, S1, and S2 (in units of Hartree – Eh), the energy of the occupied state at time t, and the total energy at time t. (Total energy is not perfectly conserved.)

Acknowledgement

This research was supported by the  Alexander von Humboldt Foundation, and by the MINIATURA 6 grant funded by the National Science Center of Poland (Grant No. 2022/06/X/ST4/00523).