화학공학소재연구정보센터
Chemical Physics Letters, Vol.496, No.4-6, 341-346, 2010
The multistate multimode vibronically coupled nuclear dynamics of monofluorobenzene radical cation using a parallelized TDDVR approach
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. (C) 2010 Elsevier B.V. All rights reserved.