An improved model electronic Hamiltonian for potential energy surfaces and spin−orbit couplings of low-lying d−d states of [Fe(bpy)3]2+

摘要: With the aim of exploring excited state dynamics, a model electronic Hamiltonian for several low-lying d−d states [Fe(bpy)3]2+ complex [S. Iuchi, J. Chem. Phys. 136, 064519 (2012)] is refined using density-functional theory calculations singlet, triplet, and quintet as benchmarks. Spin−orbit coupling elements are also evaluated within framework Hamiltonian. The accuracy developed determined by examining potential energies spin−orbit couplings at surface crossing regions between different spin states. Insights into energy surfaces around provided through molecular dynamics simulations. results demonstrate that constructed can be used studies on [Fe(bpy)3]2+.