Computer simulations of photorelaxation dynamics of fluorazene

Description

This dataset contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photorelaxation dynamics of fluorazene in acetonitrile solution. The dilute solution phase is modeled as a single fluorazene molecule at the center of a spherical 500-molecule acetonitrile nanodroplet. The nuclear wavepacket is represented by an ensemble of 60 trajectories, which are numbered trajectory_0001.xyz to trajectory_0060.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. The frames are written at intervals of 10 fs. Each trajectory lasts 1.5 ps.

Each trajectory is accompanied by a CSV file (trajectory_0001.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),E3(Eh),E4(Eh),Eocc(Eh),Etot(Eh)". The subsequent lines give the time t (in units of fs), the energies of states S0 to S4 in units of Eh (hartree), 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 European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 847413.