Electronegativity and hardness profiles of a chemical process: comparison between quantum fluid density functional theory and ab initio SCF method

Abstract

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 comparisonab 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.