Chapter 13 Chemical reactivity dynamics in ground and excited electronic states

Abstract

Publisher Summary This chapter discusses the chemical reactivity dynamics in ground and excited electronic states. Quantum fluid density functional theory (DFT) is employed to study a chemical reaction mimicked as a collision process between an ion and an atom in its ground and excited electronic states as well as the interaction of the atom with an external laser field, and to monitor the time evolution of various reactivity parameters to gain insights into the related structure principles in a dynamical context, involving ground as well as excited states. The basic aspects of quantum fluid DFT is introduced followed by the analysis of the nature of the chemical reactivity in the excited states. The chapter also describes ion–atom collision, atom–field interaction processes, chaotic ionization, and regioselectivity.