Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters

Molecular hardness values have been calculated for a few selected diatomics ,viz., H-2 HF, N-2, BF, CO, and F-2 in their ground and first excited elect ronic configurations using 4-31G double zeta type basis functions. The exci ted electronic configurations are so chosen that they happen to have the lo west energy for a particular symmetry, keeping in mind the validity of the excited state density functional theory for such systems, It is observed fo r ail the molecules studied that hardness values decrease with electronic e xcitation. Surface plots of different local quantities like the charge dens ity, the laplacian of the charge density, the quantum potential, the molecu lar electrostatic potential, and the Fukui function reveal an increase in t he molecular reactivity with excitation.