Spectroscopic transitions supporting chemiluminescence in the reaction of calcium with hydrogen chloride

Abstract

The main aim of this study was to show that chemiluminescence transitions of free radicals and molecules formed during the reaction are important for stability. After detection of certain geometrical structures that are valuable for the reaction, the most likely electrical and vibrational transitions in density functional theory were determined. Another factor that suppresses or promotes electronic transitions, as well as geometric position, is the vibrational energy levels of the molecular system. In experimental studies, vibrational energy distributions are worth examining while studying electron density or population. In these geometric regions, the quantum states where the infrared transitions take place were calculated through the energy eigenvalues equation. Thus, the potential energy surface obtained by density functional theory method was compared with a realistic potential energy surface and experimental values in the literature. The stability of the nascent calcium chloride molecule is determined by the position of the hydrogen atom separated from the chlorine atom rather than the energy of the calcium atom.