Simulated trajectories of photoexcited 4-(N,N-Dimethylamino)benzonitrile (DMABN) in an acetonitrile nanodroplet

This dataset contains the results of nonadiabatic molecular dynamics simulations of the relaxation process of DMABN in an acetonitrile nanodroplet, which represents a dilute solution phase. The simulation methodology is analogous to that used previously by Kochman and Durbeej (J. Phys. Chem. A 2020, 124, 2193-2206). This data has been used as the basis for the calculation of the transient absorption spectrum of DMABN.

The trajectories can be viewed with standard molecular editing software such as Jmol, GDIS, or VMD. Each trajectory is formatted as a standard .xyz file. The atomic coordinates are given in units of angstrom. The frames are written at intervals of 5 fs. The header line for each frame is formatted as follows:

curstate E(S0) E(S1) E(S2) E(curstate) Etot

curstate is the currently occupied adiabatic state (0 means state S0, 1 means S1, and 2 means S2). E(S0), E(S1), and E(S2) are the state energies. E(curstate) is the energy of the currently occupied state. Lastly, Etot = E(curstate) + Ekin is the total energy of the system.