The multistate multimode vibronically coupled nuclear dynamics of monofluorobenzene radical cation using a parallelized TDDVR approach

Abstract

We have investigated the molecular dynamics of C₆H₅F⁺ after excitation from the ground to different electronically excited states by using our parallelized Time Dependent Discrete Variable Representation method. Since the system consists of five electronic states with several conical intersections, a complex dynamical phenomena arises. TDDVR calculated population dynamics and various spectra, namely photoelectron, mass analyzed threshold ionization and photoinduced Rydberg ionization, etc. show good agreement with the results obtained by multiconfiguration time-dependent Hartree method as well as experimental findings. The parallelized TDDVR algorithm reduces the computation time drastically and appears to be a good compromise between accuracy and speed for such large molecular system.