Excited state reactivity index theory application for small moieties

摘要

This study aims to use the concept of ground-state reactivity index formalism within density functional theory (DFT) to predict the behavior of the excited state through the response function produced by weak electric field on chlorinated methanes and chlorinated benzenes. A comparison was made between the geometry of ground state and the excited state for those moieties through configuration interaction (CI) method with Austin Model 1 Hamiltonian over the optimized geometry of DFT at the ground state. Results obtained through these two methodologies suggested that in terms of polarizability and heat of formation, DFT can reproduce the excited state qualitatively. Again, those results can be further validated through UV spectral data, generated using CI method. The reactivity index proposition at ground state shows the potential of DFT to simulate excitation.