The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom

Authors : Ezman KARABULUT, Engin YİLMAZ

Pages : 95-105

View : 11 | Download : 7

Publication Date : 2019-12-16

Article Type : Research Paper

Abstract :In industrial applications, it is essential to provide appropriate experimental conditions to maximize the product. In order to achieve this goal, taking into consideration the appropriate physical conditions such as temperature, pressure, electro-magnetic field and evaluating the system as both classical and quantum mechanical provide many advantages. Especially temperature factor is an indispensable parameter for a chemical reaction. Some of these studies are H+ HMg à H 2 + Mg insert ignore into journalissuearticles values(neutral magnesium); and H+ HMg + à H 2 + Mg + insert ignore into journalissuearticles values(ion magnesium); reactions, examined both quantum mechanically and classically. In order to evaluate this work theoretically with more realistic results, testing the base set function with experimental results comes first of all. In this study, it is seen that the aug-cc-pVQZ base functions in the Density Function Theory is more realistic for both systems.  The most important factor in the process of separating of the H atom from the Mg atom is the desire of the electron in the HOMO orbital of the separated H atom to interact with the free electron in the Mg atom. Ion magnesium reaction showed to the same state. In the ion reaction, the free Mg + atom in the product medium has an excited electronic state. This is the result of an ionized magnesium hydride. This requires that the system concerned is an endothermic system. The systems are examined by product state enthalpies insert ignore into journalissuearticles values(equilibrium constant); and transition state enthalpies insert ignore into journalissuearticles values(reaction rate constants with transition state theory);; after about 600 K temperature, the formation of H 2 molecule is was not affected also in both systems. At the same time, the only one of these two reactions is proved by the time dependent quantum method. 
Keywords : Reaction Rate constants, Equilibrium Constants, Transition State Theory