ELECTRONEGATIVITY AND HARDNESS PROFILES OF A CHEMICAL PROCESS - COMPARISON BETWEEN QUANTUM FLUID DENSITY-FUNCTIONAL THEORY AND AB-INITIO SCF METHOD

Temporal evolution of electronegativity and hardness associated with a collision process between a Be atom and a proton has been studied within a quantum fluid density functional framework. In the presence of a third collisional partner to take away excess energy, this collision may lead to a chemical reaction producing a BeH+ molecule. For comparison ab initio SCF level calculation (with 6-31G** basis set) on BeH+ molecule with different geometries have been performed. Electronegativity equalization and maximum hardness principles are analyzed.