Molecular Reactivity in the Ground and Excited Electronic States through Density-Dependent Local and Global Reactivity Parameters

Abstract

Molecular hardness values have been calculated for a few selected diatomics,viz., H2, HF, N2, BF, CO, and F2 in their ground and first excited electronic configurations using 4-31G double ζ type basis functions. The excited electronic configurations are so chosen that they happen to have the lowest energy for a particular symmetry, keeping in mind the validity of the excited state density functional theory for such systems. It is observed for all the molecules studied that hardness values decrease with electronic excitation. Surface plots of different local quantities like the charge density, the laplacian of the charge density, the quantum potential, the molecular electrostatic potential, and the Fukui function reveal an increase in the molecular reactivity with excitation.