Development of a Model Electronic Hamiltonian for Understanding Electronic Relaxation Dynamics of Fe(bpy)3~(2+) through Molecular Dynamics Simulations

摘要

A model electronic Hamiltonian of [Fe(bpy)3]~(2+), which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.