Dynamics of chemical reactivity indices for a many-electron system in its ground and excited states

Abstract

A quantum fluid density functional approach is adopted to study the time evolution of various reactivity parameters such as electronegativity, hardness, polarizability, and entropy associated with a collision process between a proton and a Be atom in its ground and excited electronic states. This collision process may be considered to be a model mimicking the actual chemical reaction between a Be atom and a proton to give rise to a BeH⁺ molecule. A favorable dynamical process involving a ground or an excited state is characterized by maximum hardness, minimum polarizability, and maximum entropy values.