An Exhaustive Quantum-Classical Study of C₆F₆⁺ Using the Newly Formulated Parallel TDDVR Method

Abstract

We recently implemented our parallelized quantum-classical dynamical approach, known as the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to the spectroscopically important hexafluorobenzene (HFBz) radical cation, where several conical intersections exist in their seven lowest excited electronic states (S 1